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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:13:03 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.21 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 17:13:04 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.855460143 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 : 0.550 0.072
.-----------------------------------.
| --- 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 17:13:04 2019
Host name : nazare076.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 : 0.63 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 17:13:04 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1221
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4089
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2446302126284507
Iter. 1: Coupled cluster CC2 energy : -107.2444710700092116
Iter. 2: Coupled cluster CC2 energy : -107.2474979934986266
Iter. 3: Coupled cluster CC2 energy : -107.2485282316152819
Iter. 4: Coupled cluster CC2 energy : -107.2483947071998358
Iter. 5: Coupled cluster CC2 energy : -107.2483794369052958
Iter. 6: Coupled cluster CC2 energy : -107.2484039258885957
Iter. 7: Coupled cluster CC2 energy : -107.2484058624858250
Iter. 8: Coupled cluster CC2 energy : -107.2484046728822733
Iter. 9: Coupled cluster CC2 energy : -107.2484047196507362
Iter. 10: Coupled cluster CC2 energy : -107.2484046619606772
Iter. 11: Coupled cluster CC2 energy : -107.2484046605917882
CC2 energy converged to within 0.10D-07 is -107.248404660592
Final 2-norm of the CC vector function: 5.22073425D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total MP2 energy: -107.2446302126
Total CC2 energy: -107.2484046606
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346983796 6.3864677808
2 0.3002886414 8.1712695943
3 0.3070176732 8.3543758652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.013706280989567
@@ 1 2 -106.948116019217935
@@ 1 3 -106.941386987373320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3502 %
Double Excitation Contribution : 7.6498 %
||T1||/||T2|| : 3.4745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.856818 |
| 1 1 | 2 2 | 30 | | -0.306555 |
| 1 1 | 3 2 | 31 | | 0.231601 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063558 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.075579 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063558 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.075579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8612 %
Double Excitation Contribution : 7.1388 %
||T1||/||T2|| : 3.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.604423 |
| 2 2 | 2 1 | 58 | | 0.289683 |
| 3 3 | 1 1 | 72 | | 0.604423 |
| 3 3 | 2 1 | 73 | | -0.289683 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064192 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.064668 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064192 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.064668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8139 %
Double Excitation Contribution : 8.1861 %
||T1||/||T2|| : 3.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.627811 |
| 2 2 | 2 1 | 58 | | -0.238247 |
| 3 3 | 1 1 | 72 | | 0.627811 |
| 3 3 | 2 1 | 73 | | -0.238247 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064427 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.066239 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064681 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064427 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.066239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338827520 6.3642734241
2 0.2945560346 8.0152774278
3 0.2985989784 8.1252915261
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.014521908614412
@@ 1 2 -106.953848626030094
@@ 1 3 -106.949805682186295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9123 %
Double Excitation Contribution (+/-): 1.1298 % / 1.9579 %
||T1||/||T2|| : 5.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.872386 |
| 1 1 | 2 2 | 30 | | -0.319780 |
| 1 1 | 3 2 | 31 | | 0.234941 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.038425 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.038425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.9687 % / 1.4317 %
||T1||/||T2|| : 6.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.595681 |
| 2 2 | 2 1 | 58 | | -0.320765 |
| 3 3 | 1 1 | 72 | | 0.595681 |
| 3 3 | 2 1 | 73 | | -0.320765 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006628 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007458 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006478 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007086 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008094 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010699 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009864 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.010152 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014825 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015809 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006395 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006414 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014451 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014904 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007497 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007662 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007826 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008139 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010168 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010720 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006485 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007124 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010620 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011446 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013018 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.013784 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006923 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007282 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006628 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007458 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006478 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007086 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008094 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010699 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009864 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.010152 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.014825 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.015809 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006395 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.006414 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014451 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014904 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007497 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007662 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007826 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008139 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.010168 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010720 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006485 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007124 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010620 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.011446 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013018 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.013784 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006923 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007282 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016072 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028189 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018060 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013693 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010597 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022170 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010995 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008364 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007154 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010807 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027350 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025042 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013903 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025269 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024474 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015999 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015574 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010892 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.012164 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007917 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009077 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017301 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019416 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025042 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013903 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018481 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012305 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009504 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009962 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007185 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006258 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007552 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009361 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025269 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024474 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012305 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009504 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015999 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015574 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009962 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007185 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.010892 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.012164 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006258 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007917 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009077 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.017301 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019416 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007552 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009361 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016072 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028189 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018060 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013693 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010597 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022170 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010995 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008364 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.007154 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010807 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006374 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006936 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006936 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006374 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006936 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4461 %
Double Excitation Contribution (+/-): 0.7461 % / 1.8078 %
||T1||/||T2|| : 6.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.610738 |
| 2 2 | 2 1 | 58 | | -0.305875 |
| 3 3 | 1 1 | 72 | | -0.610738 |
| 3 3 | 2 1 | 73 | | 0.305875 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006772 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007768 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006631 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007357 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008326 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011034 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009958 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.010617 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.015168 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016576 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006456 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014723 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015489 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007024 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007549 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008024 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008418 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010469 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011057 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006726 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007343 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010934 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011793 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013392 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014189 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007000 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.006772 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007768 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006631 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007357 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008326 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011034 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009958 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.010617 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015168 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016576 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006456 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.014723 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015489 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007024 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007549 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008024 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.008418 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010469 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011057 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006726 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007343 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010934 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011793 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.013392 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.014189 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007000 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017131 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.029518 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018823 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014121 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010911 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022820 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010962 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008291 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006930 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010370 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.030802 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013811 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027827 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023997 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028127 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015110 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017822 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011969 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011954 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008627 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008863 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018689 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019186 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013811 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027827 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.019792 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008902 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012762 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006799 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010521 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008401 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007808 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023997 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028127 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008902 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012762 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.015110 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017822 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006799 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010521 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011969 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011954 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008627 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.008863 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.018689 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.019186 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008401 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.007808 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.017131 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029518 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018823 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014121 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.010911 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022820 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010962 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008291 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006930 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010370 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006544 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007110 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006925 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006544 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006925 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2339160768 6.3651802386
2 0.3023684300 8.2278635213
3 0.3157635855 8.5923642445
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.014488583795966
@@ 2 2 -106.946036230604449
@@ 2 3 -106.932641075094040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3906 %
Double Excitation Contribution : 7.6094 %
||T1||/||T2|| : 3.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.856184 |
| 1 2 | 2 1 | 32 | | -0.311818 |
| 1 2 | 3 1 | 33 | | 0.222425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074984 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.084420 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061364 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061433 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062544 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.073141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4212 %
Double Excitation Contribution : 7.5788 %
||T1||/||T2|| : 3.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.854656 |
| 2 1 | 2 2 | 17 | | -0.406136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063523 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079484 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.056374 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061051 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078018 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.056298 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192272
Printed all double excitations greater than 0.055059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6532 %
Double Excitation Contribution : 7.3468 %
||T1||/||T2|| : 3.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.258967 |
| 1 2 | 2 1 | 32 | | 0.819221 |
| 1 2 | 3 1 | 33 | | 0.338255 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062310 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.086733 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062044 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073239 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.054741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192513
Printed all double excitations greater than 0.054210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332294494 6.3464961579
2 0.3012588343 8.1976698862
3 0.3133889142 8.5277461507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.015175211147792
@@ 2 2 -106.947145826314554
@@ 2 3 -106.935015746418060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2711 %
Double Excitation Contribution (+/-): 0.8590 % / 1.8699 %
||T1||/||T2|| : 5.9703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.871022 |
| 1 2 | 2 1 | 32 | | -0.331694 |
| 1 2 | 3 1 | 33 | | 0.221185 |
| 1 2 | 4 1 | 34 | | -0.206179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034124 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042191 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.034098 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0502 %
Double Excitation Contribution (+/-): 1.0371 % / 1.9127 %
||T1||/||T2|| : 5.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.867700 |
| 2 1 | 2 2 | 17 | | -0.426197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.035388 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039854 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036255 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3087 %
Double Excitation Contribution (+/-): 0.8480 % / 1.8433 %
||T1||/||T2|| : 6.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.286282 |
| 1 2 | 2 1 | 32 | | 0.821189 |
| 1 2 | 3 1 | 33 | | 0.346246 |
| 1 2 | 4 1 | 34 | | 0.212742 |
| 1 2 | 6 1 | 36 | | -0.203600 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040130 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032811
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2339160768 6.3651802386
2 0.3023684300 8.2278635213
3 0.3157635855 8.5923642445
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.014488583795966
@@ 3 2 -106.946036230604449
@@ 3 3 -106.932641075094040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3906 %
Double Excitation Contribution : 7.6094 %
||T1||/||T2|| : 3.4845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.856184 |
| 1 3 | 2 1 | 38 | | -0.311818 |
| 1 3 | 3 1 | 39 | | 0.222425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062544 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.073141 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074984 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.084420 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061364 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4212 %
Double Excitation Contribution : 7.5788 %
||T1||/||T2|| : 3.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.854656 |
| 3 1 | 2 2 | 17 | | -0.406136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061051 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078018 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.056298 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063523 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079484 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.056374 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192272
Printed all double excitations greater than 0.055059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6532 %
Double Excitation Contribution : 7.3468 %
||T1||/||T2|| : 3.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.258967 |
| 1 3 | 2 1 | 38 | | 0.819221 |
| 1 3 | 3 1 | 39 | | 0.338255 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073239 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.054741 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062310 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.086733 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192513
Printed all double excitations greater than 0.054210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332294494 6.3464961579
2 0.3012588343 8.1976698862
3 0.3133889142 8.5277461507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.015175211147806
@@ 3 2 -106.947145826314554
@@ 3 3 -106.935015746418060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2711 %
Double Excitation Contribution (+/-): 0.8590 % / 1.8699 %
||T1||/||T2|| : 5.9703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.871022 |
| 1 3 | 2 1 | 38 | | -0.331694 |
| 1 3 | 3 1 | 39 | | 0.221185 |
| 1 3 | 4 1 | 40 | | -0.206179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037146 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034124 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042191 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.034098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0502 %
Double Excitation Contribution (+/-): 1.0371 % / 1.9127 %
||T1||/||T2|| : 5.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.867700 |
| 3 1 | 2 2 | 17 | | -0.426197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039513 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035388 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039854 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3087 %
Double Excitation Contribution (+/-): 0.8480 % / 1.8433 %
||T1||/||T2|| : 6.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.286282 |
| 1 3 | 2 1 | 38 | | 0.821189 |
| 1 3 | 3 1 | 39 | | 0.346246 |
| 1 3 | 4 1 | 40 | | 0.212742 |
| 1 3 | 6 1 | 42 | | -0.203600 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036537 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032811
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3002884146 8.1712634236
2 0.3015436508 8.2054201392
3 0.3770590800 10.2602994960
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.948116245988118
@@ 4 2 -106.946861009745689
@@ 4 3 -106.871345580581476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4987 %
Double Excitation Contribution : 7.5013 %
||T1||/||T2|| : 3.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.603211 |
| 2 3 | 2 1 | 29 | | -0.289105 |
| 3 2 | 1 1 | 13 | | 0.603271 |
| 3 2 | 2 1 | 14 | | -0.289135 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.061347 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.061342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.192353
Printed all double excitations greater than 0.054777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7475 %
Double Excitation Contribution : 7.2525 %
||T1||/||T2|| : 3.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.605747 |
| 2 3 | 2 1 | 29 | | -0.286492 |
| 3 2 | 1 1 | 13 | | -0.605678 |
| 3 2 | 2 1 | 14 | | 0.286460 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.054539 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.061120 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.061128 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.054546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192611
Printed all double excitations greater than 0.053861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3609 %
Double Excitation Contribution : 7.6391 %
||T1||/||T2|| : 3.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.296382 |
| 2 3 | 2 1 | 29 | | 0.592105 |
| 3 2 | 1 1 | 13 | | 0.296256 |
| 3 2 | 2 1 | 14 | | 0.591859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057250 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055278
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986011618 8.1253509385
2 0.3012269098 8.1968011768
3 0.3758853453 10.2283605512
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.949803498819932
@@ 4 2 -106.947177750798204
@@ 4 3 -106.872519315243068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4461 %
Double Excitation Contribution (+/-): 0.7461 % / 1.8079 %
||T1||/||T2|| : 6.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.610698 |
| 2 3 | 2 1 | 29 | | -0.305820 |
| 3 2 | 1 1 | 13 | | 0.610811 |
| 3 2 | 2 1 | 14 | | -0.305878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006544 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006543 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006924 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007109 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007108 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006923 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.013664 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010666 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022369 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014469 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012623 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009781 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009755 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009958 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010617 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015168 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016575 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014726 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015492 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008027 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008420 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010472 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011060 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006728 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007345 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010936 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013393 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014191 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013814 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021112 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023995 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027075 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015112 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017099 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.011972 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.012417 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008629 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009113 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.018693 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.019647 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006456 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007024 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007549 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006642 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007000 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009467 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008901 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011101 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006801 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009031 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008401 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008422 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006772 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007768 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006631 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007357 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008325 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011032 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006773 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007769 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006632 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007358 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008326 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011034 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016356 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023854 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030567 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019547 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010326 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009957 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010615 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015165 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016572 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014723 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015489 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008025 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008418 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010470 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011058 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006726 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007343 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010934 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011794 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023850 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030561 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019543 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.013662 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010664 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022365 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006454 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007022 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007547 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010324 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012619 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009779 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009754 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013391 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014189 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014466 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006641 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006998 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021109 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027070 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017095 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012415 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009111 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019643 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016353 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013811 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009464 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011098 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009028 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008421 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023991 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008899 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015108 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006799 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011970 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008627 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018689 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3126 %
Double Excitation Contribution (+/-): 0.7772 % / 1.9102 %
||T1||/||T2|| : 6.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.619760 |
| 2 3 | 2 1 | 29 | | -0.294486 |
| 3 2 | 1 1 | 13 | | -0.619632 |
| 3 2 | 2 1 | 14 | | 0.294428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006648 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006650 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007040 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007040 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007042 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007042 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013921 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010867 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022777 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.015090 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012620 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009768 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009440 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010158 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010818 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015458 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016898 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.014994 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015765 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.008178 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008574 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010645 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011246 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006855 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007486 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.011135 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012008 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.013620 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.014432 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014530 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021797 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.024987 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027695 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015664 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.017405 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012397 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012567 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008836 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009181 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.019122 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.019905 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006824 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007315 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006769 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009749 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009006 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010828 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006998 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008969 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008224 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007999 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006890 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007906 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006745 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007485 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008467 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011224 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.006889 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007905 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006743 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007484 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.008465 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.011222 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.018933 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025279 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031442 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.020083 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008647 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011376 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010160 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010821 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015461 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016902 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014997 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015768 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008179 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008576 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010647 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011248 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006857 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007488 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.011137 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012011 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025284 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031449 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020088 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.013924 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010869 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022782 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006825 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007316 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008647 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011378 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012623 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009770 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009441 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013622 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014434 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015092 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006771 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021800 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027701 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017409 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012569 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009183 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019909 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.018935 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014533 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009751 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010830 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008971 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008001 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024993 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009008 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015668 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007000 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012400 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008838 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019126 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2018 %
Double Excitation Contribution (+/-): 0.8651 % / 1.9331 %
||T1||/||T2|| : 5.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.317663 |
| 2 3 | 2 1 | 29 | | 0.597790 |
| 3 2 | 1 1 | 13 | | 0.317536 |
| 3 2 | 2 1 | 14 | | 0.597544 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006715 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006934 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006937 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006718 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.007711 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012951 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008722 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028678 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.019209 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013025 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010875 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021164 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009577 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010382 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008099 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008421 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007024 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007174 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007657 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024695 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013179 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015495 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016468 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010184 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008948 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006961 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010480 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011524 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.009226 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.010251 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013950 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.015215 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014241 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015284 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007338 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007699 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.010568 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.011234 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.010230 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.011049 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013320 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014117 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015626 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019422 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023024 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025251 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.012207 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017212 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.011637 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011817 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008914 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009452 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.017593 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018529 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009932 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015075 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018531 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010591 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007438 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007154 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008058 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010670 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017421 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021841 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009580 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010385 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008102 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008423 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007027 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015082 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018537 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010593 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.007714 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012957 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.009230 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.010256 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.013957 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.015223 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014248 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015292 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007342 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007702 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.010572 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.011238 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017422 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021849 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028693 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.019219 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013030 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010879 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021171 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007177 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007660 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008727 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007440 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007156 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008060 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010674 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.010233 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.011053 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013324 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014121 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013185 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016474 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008951 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006964 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011529 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009938 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024702 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015628 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019429 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025264 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017221 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011822 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009455 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018535 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015501 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023036 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010187 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.012215 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.011641 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008918 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010485 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.017598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.006691
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2484046605917882
Iter. 1: Coupled cluster CCSD energy : -107.2381767355357738
Iter. 2: Coupled cluster CCSD energy : -107.2411002764008430
Iter. 3: Coupled cluster CCSD energy : -107.2425774503851983
Iter. 4: Coupled cluster CCSD energy : -107.2424462731516996
Iter. 5: Coupled cluster CCSD energy : -107.2424115194174874
Iter. 6: Coupled cluster CCSD energy : -107.2424033021589764
Iter. 7: Coupled cluster CCSD energy : -107.2423961010807574
Iter. 8: Coupled cluster CCSD energy : -107.2423925511439791
Iter. 9: Coupled cluster CCSD energy : -107.2423927759949152
Iter. 10: Coupled cluster CCSD energy : -107.2423927941527211
Iter. 11: Coupled cluster CCSD energy : -107.2423928300598419
Iter. 12: Coupled cluster CCSD energy : -107.2423928355908203
CCSD energy converged to within 0.10D-07 is -107.242392835591
Final 2-norm of the CC vector function: 8.80037894D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2484046606
Total CCSD energy: -107.2423928356
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743455021 7.4653208642
2 0.3289586793 8.9514210128
3 0.3453314628 9.3969471140
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.968047333480129
@@ 1 2 -106.913434156246225
@@ 1 3 -106.897061372791512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4220 %
Double Excitation Contribution : 4.5780 %
||T1||/||T2|| : 4.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.846574 |
| 1 1 | 2 2 | 30 | | -0.346733 |
| 1 1 | 3 2 | 31 | | 0.236531 |
| 1 1 | 4 2 | 32 | | -0.215567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.044073 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.049002 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.045007 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.049002 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.045007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3662 %
Double Excitation Contribution : 4.6338 %
||T1||/||T2|| : 4.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.580136 |
| 2 2 | 2 1 | 58 | | 0.336243 |
| 3 3 | 1 1 | 72 | | 0.580136 |
| 3 3 | 2 1 | 73 | | -0.336243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.047355 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.047355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2203 %
Double Excitation Contribution : 4.7797 %
||T1||/||T2|| : 4.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.624207 |
| 2 2 | 2 1 | 58 | | -0.248712 |
| 3 3 | 1 1 | 72 | | 0.624207 |
| 3 3 | 2 1 | 73 | | -0.248712 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.047691 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.047691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043725
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2724704887 7.4142991531
2 0.3190645000 8.6821866978
3 0.3253923301 8.8543757131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.969922346920768
@@ 1 2 -106.923328335570005
@@ 1 3 -106.917000505499573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3655 %
Double Excitation Contribution (+/-): 0.4852 % / 1.1493 %
||T1||/||T2|| : 7.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.849191 |
| 1 1 | 2 2 | 30 | | -0.358889 |
| 1 1 | 3 2 | 31 | | 0.237120 |
| 1 1 | 4 2 | 32 | | -0.233524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006203 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006173 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010684 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005597 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009176 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006500 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.007218 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006393 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009362 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.009269 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.012387 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.005192 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.005425 |
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.007791 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006613 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010164 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.017687 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.019874 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.011656 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.016626 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.010226 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.016270 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.022005 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006962 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.005216 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.006933 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008367 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.006726 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.006894 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.009112 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.006013 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.005535 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006998 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005286 |
| 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005873 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.010073 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009690 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011714 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015204 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018410 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.020525 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.024660 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.015208 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.018285 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | 0.012280 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | 0.015690 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.010044 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.011758 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018534 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022620 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005613 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006349 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005376 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007648 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.008151 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010517 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.005679 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.007501 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.006728 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007831 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009685 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005612 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005317 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006319 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.005344 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.006255 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005662 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.006608 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005905 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.010073 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009690 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011714 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015204 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018410 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.020525 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.024660 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.015208 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.018285 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | 0.012280 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | 0.015690 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.010044 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.011758 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018534 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022620 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005613 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006349 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005376 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007648 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.008151 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010517 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.005679 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.007501 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.006728 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007831 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009685 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005612 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005317 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006319 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.005344 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.006255 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005662 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.006608 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005905 |
| 1 2 2 1 | 1 10 1 1 | 31 10 | (-) 4216 | 0.005121 |
| 1 3 3 1 | 1 10 1 1 | 37 10 | (-) 6497 | 0.005121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.005114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.4859 % / 0.8594 %
||T1||/||T2|| : 8.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.554071 |
| 2 2 | 2 1 | 58 | | -0.365593 |
| 3 3 | 1 1 | 72 | | 0.554071 |
| 3 3 | 2 1 | 73 | | -0.365593 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005718 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005639 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005296 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008519 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005342 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005174 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005674 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008173 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009043 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.004955 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.004934 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008890 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.009785 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006325 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006818 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005058 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.005750 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006506 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007404 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.004943 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005349 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.005248 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007003 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008310 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.004899 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008713 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010214 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006245 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007112 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005718 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005639 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005296 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008519 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005342 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005174 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.005674 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008173 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009043 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.004955 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.004934 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.008890 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.009785 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006325 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006818 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005058 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.005750 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006506 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007404 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.004943 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005349 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.005248 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007003 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008310 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.004899 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008713 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010214 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006245 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007112 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008403 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017676 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012335 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011662 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.009094 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019154 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008859 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006798 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007485 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.006280 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011656 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005470 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013433 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014533 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006706 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.015720 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014033 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010735 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009601 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.007858 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.008996 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005901 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006786 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012286 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014565 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014533 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006706 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013968 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011352 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006970 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009291 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005358 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005186 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.005728 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.004806 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.004805 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007458 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008676 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.015720 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014033 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011352 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006970 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008054 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.004719 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010735 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009601 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009291 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.005358 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.004719 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005418 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007858 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.008996 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005186 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.005728 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005901 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006786 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.004806 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.004805 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012286 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014565 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007458 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008676 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008403 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.017676 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012335 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.011662 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.009094 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019154 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008859 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.006798 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.007485 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.006280 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011656 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005470 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006442 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006993 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004664 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006993 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004664 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006442 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006993 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004664 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006993 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.004639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.3238 % / 1.1192 %
||T1||/||T2|| : 8.2644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.575758 |
| 2 2 | 2 1 | 58 | | -0.353102 |
| 3 3 | 1 1 | 72 | | -0.575758 |
| 3 3 | 2 1 | 73 | | 0.353102 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006139 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006040 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005374 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008980 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005332 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005149 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005953 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008259 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009734 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005180 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008911 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010316 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005714 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006826 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005129 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006035 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006660 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007768 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005304 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.005520 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007182 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008686 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008904 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010665 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005837 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006957 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006139 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006040 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005374 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008980 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005332 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.005149 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.005953 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008259 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009734 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005180 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008911 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.010316 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005714 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006826 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.005129 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006035 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006660 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007768 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005304 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005520 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007182 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008686 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008904 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010665 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005837 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006957 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009174 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018882 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.013100 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.012243 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.009521 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020028 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009025 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006842 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.007396 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.006186 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011378 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.004836 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.016040 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006355 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017142 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012967 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.018816 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.008690 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012990 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008019 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009772 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005832 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.007489 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012621 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015473 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006355 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017142 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.015709 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006118 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012708 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010371 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.004905 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006012 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.005492 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006939 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008760 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.012967 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.018816 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006118 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012708 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.008447 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | 0.005029 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.008690 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012990 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010371 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | 0.005029 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.005755 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008019 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009772 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.004905 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006012 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.005832 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.007489 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.005492 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.012621 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.015473 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.006939 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008760 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.009174 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.018882 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013100 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012243 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.009521 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020028 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009025 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006842 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.007396 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.006186 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011378 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.004836 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006711 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007273 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007161 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006711 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007161 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.004805
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2658807876 7.2349842650
2 0.3392306492 9.2309355304
3 0.3469823045 9.4418688016
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.976512048005475
@@ 2 2 -106.903162186420900
@@ 2 3 -106.895410531096744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2134 %
Double Excitation Contribution : 4.7866 %
||T1||/||T2|| : 4.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.849750 |
| 1 2 | 2 1 | 32 | | -0.344102 |
| 1 2 | 3 1 | 33 | | 0.226758 |
| 1 2 | 4 1 | 34 | | -0.218697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047271 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.062324 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.046674 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058834 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.048896 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.044549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4639 %
Double Excitation Contribution : 4.5361 %
||T1||/||T2|| : 4.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.815011 |
| 2 1 | 2 2 | 17 | | -0.481632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.049372 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044317 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.047842 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3877 %
Double Excitation Contribution : 4.6123 %
||T1||/||T2|| : 4.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.285803 |
| 1 2 | 2 1 | 32 | | 0.790390 |
| 1 2 | 3 1 | 33 | | 0.387644 |
| 1 2 | 4 1 | 34 | | 0.197190 |
| 1 2 | 6 1 | 36 | | -0.215501 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.060470 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057590 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.046665 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042952
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2630422663 7.1577441727
2 0.3368555134 9.1663047971
3 0.3433956778 9.3442717258
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.979350569257420
@@ 2 2 -106.905537322236086
@@ 2 3 -106.898997157748852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4418 %
Double Excitation Contribution (+/-): 0.3868 % / 1.1714 %
||T1||/||T2|| : 7.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.848649 |
| 1 2 | 2 1 | 32 | | -0.368852 |
| 1 2 | 3 1 | 33 | | 0.220449 |
| 1 2 | 4 1 | 34 | | -0.244243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.030359 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.029152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.4349 % / 1.1123 %
||T1||/||T2|| : 7.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813303 |
| 2 1 | 2 2 | 17 | | -0.501371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009694 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009692 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005428 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | -0.005951 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006271 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006073 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009178 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005965 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008610 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010098 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011714 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005085 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007701 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006198 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006240 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010044 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.008955 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016493 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018639 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023977 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.012368 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.016240 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.012058 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.015092 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.008544 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.010242 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018335 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021950 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005377 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005923 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009680 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.011156 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.014690 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016992 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.020342 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023940 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013765 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.016252 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.011819 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.014896 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.008586 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.010213 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018222 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021884 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005279 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005924 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.009818 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.011849 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | 0.006621 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009867 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.005261 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.009034 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.012945 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010142 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.009059 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013928 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.006819 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011181 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008879 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006815 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | -0.005952 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.010038 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.017425 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.018567 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.011620 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.015079 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.011076 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.015778 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.020205 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006516 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005393 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.005555 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.006109 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006925 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.007529 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.009288 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.006018 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.007255 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.010249 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012382 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005800 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006846 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009339 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010932 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.011712 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.014092 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009468 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011065 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.007158 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.009052 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006201 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.007140 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.010118 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.012385 |
| 1 1 2 1 | 19 24 1 1 | 49 24 | (-) 1521 | 0.005180 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.006134 |
| 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4873 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1391 %
||T1||/||T2|| : 8.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.327377 |
| 1 2 | 2 1 | 32 | | 0.772267 |
| 1 2 | 3 1 | 33 | | 0.394606 |
| 1 2 | 4 1 | 34 | | 0.219805 |
| 1 2 | 6 1 | 36 | | -0.243964 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.027542 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024598
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2658807876 7.2349842650
2 0.3392306492 9.2309355304
3 0.3469823045 9.4418688016
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.976512048005475
@@ 3 2 -106.903162186420900
@@ 3 3 -106.895410531096744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2134 %
Double Excitation Contribution : 4.7866 %
||T1||/||T2|| : 4.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.849750 |
| 1 3 | 2 1 | 38 | | -0.344102 |
| 1 3 | 3 1 | 39 | | 0.226758 |
| 1 3 | 4 1 | 40 | | -0.218697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.048896 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.044549 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047271 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.062324 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.046674 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4639 %
Double Excitation Contribution : 4.5361 %
||T1||/||T2|| : 4.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.815011 |
| 3 1 | 2 2 | 17 | | -0.481632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.047842 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043827 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.049372 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3877 %
Double Excitation Contribution : 4.6123 %
||T1||/||T2|| : 4.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.285803 |
| 1 3 | 2 1 | 38 | | 0.790390 |
| 1 3 | 3 1 | 39 | | 0.387644 |
| 1 3 | 4 1 | 40 | | 0.197190 |
| 1 3 | 6 1 | 42 | | -0.215501 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.046665 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044251 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.060470 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042952
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2630422663 7.1577441727
2 0.3368555134 9.1663047971
3 0.3433956778 9.3442717258
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.979350569257420
@@ 3 2 -106.905537322236086
@@ 3 3 -106.898997157748852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4418 %
Double Excitation Contribution (+/-): 0.3868 % / 1.1714 %
||T1||/||T2|| : 7.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.848649 |
| 1 3 | 2 1 | 38 | | -0.368852 |
| 1 3 | 3 1 | 39 | | 0.220449 |
| 1 3 | 4 1 | 40 | | -0.244243 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.030359 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.029152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.4349 % / 1.1123 %
||T1||/||T2|| : 7.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813303 |
| 3 1 | 2 2 | 17 | | -0.501371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009692 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009694 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005428 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | -0.005952 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006271 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006073 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009178 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005965 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008610 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010098 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011714 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005085 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007701 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006198 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006240 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.011156 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016992 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023940 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.016252 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.014896 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.010213 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021884 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005924 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010044 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.008955 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016493 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018639 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023977 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.012368 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.016240 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.012058 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.015092 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.008544 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.010242 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018335 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021950 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005377 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005923 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.009818 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.011849 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | 0.006621 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009867 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.005261 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.009034 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.012945 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006846 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010932 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.014092 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011065 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.009052 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.007140 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012385 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008879 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006815 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | -0.005951 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.010038 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.017425 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.018567 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.011620 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.015079 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.011076 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.015778 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.020205 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006516 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005393 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.005555 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.006109 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006925 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.006134 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010142 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.009059 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.013928 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.006819 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011181 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.007529 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.009288 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.006018 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.007255 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.010249 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.012382 |
| 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005554 |
| 1 1 3 1 | 28 24 1 1 | 64 24 | (-) 1536 | 0.005180 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005800 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009339 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.011712 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009468 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.007158 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006201 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.010118 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009680 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.014690 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.020342 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.013765 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.011819 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.008586 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.018222 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4873 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1391 %
||T1||/||T2|| : 8.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.327377 |
| 1 3 | 2 1 | 38 | | 0.772267 |
| 1 3 | 3 1 | 39 | | 0.394606 |
| 1 3 | 4 1 | 40 | | 0.219805 |
| 1 3 | 6 1 | 42 | | -0.243964 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.027542 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024598
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3289577919 8.9513968643
2 0.3302973725 8.9878487072
3 0.4104497481 11.1689057949
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.913435043690797
@@ 4 2 -106.912095463069846
@@ 4 3 -106.831943087474812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1869 %
Double Excitation Contribution : 4.8131 %
||T1||/||T2|| : 4.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579585 |
| 2 3 | 2 1 | 29 | | -0.335926 |
| 3 2 | 1 1 | 13 | | 0.579586 |
| 3 2 | 2 1 | 14 | | -0.335927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013531 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013531 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014639 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014510 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014510 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014639 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.024825 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019575 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.040441 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009430 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018464 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024561 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.018994 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.014317 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.012507 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021849 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.010363 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.011908 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.019530 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020653 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.012115 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.015555 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.011135 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017457 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.021379 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026256 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.035102 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.024042 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019765 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014882 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031161 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.009720 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.012816 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.009990 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008971 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.013094 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013000 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017533 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020187 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.016284 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.011636 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.010135 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016497 |
| 3 1 2 1 | 6 3 1 2 | 18 31 | 5374 | -0.009281 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012366 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012170 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018074 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012366 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012170 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018074 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.021294 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031381 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042976 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.029935 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.010114 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019850 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.011908 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.019530 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.020653 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.012115 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.015555 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011135 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017457 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031381 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.042976 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.029935 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.024825 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019575 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.040441 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009430 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.009720 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.012816 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.009990 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014070 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019850 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.024561 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.018994 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.014317 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.012507 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021849 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.010363 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.021379 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018464 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.010114 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008971 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.013094 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026256 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.035102 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.024042 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019765 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014882 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031161 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021294 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013000 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017533 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020187 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.016284 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.011636 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.010135 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016497 |
| 2 2 3 2 | 6 5 1 1 | 33 61 | 6649 | -0.009281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.008775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4303 %
Double Excitation Contribution : 4.5697 %
||T1||/||T2|| : 4.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.581609 |
| 2 3 | 2 1 | 29 | | -0.334494 |
| 3 2 | 1 1 | 13 | | -0.581613 |
| 3 2 | 2 1 | 14 | | 0.334496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013585 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013585 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014715 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014715 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008600 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008600 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014715 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008600 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014715 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008600 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.024741 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.019468 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.040396 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009411 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.018246 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.023143 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.018065 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.013995 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.012220 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.021482 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.011938 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.019628 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020720 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.012160 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015619 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011179 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017529 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.021466 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026030 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034998 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023992 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019824 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014953 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.031342 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.009715 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.012774 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.009979 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008950 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.013079 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012534 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016875 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019775 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.015896 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.011580 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.010126 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.016562 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008688 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012385 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012174 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018129 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008688 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012385 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012174 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.018129 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.018246 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.029645 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042319 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029439 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.010064 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.008919 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016875 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.011938 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.019628 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.020720 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.012160 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.015619 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011179 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017529 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029645 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.042319 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.029438 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.024741 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019468 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.040396 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009411 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.009715 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.012774 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.009979 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.008919 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016875 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023143 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.018065 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.013995 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.012220 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021482 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.021466 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018246 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.010064 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008950 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.013079 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026030 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034998 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.023992 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019824 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014953 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031342 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018246 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012534 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016875 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019775 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.015895 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.011580 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.010126 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.008551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.361110 |
| 2 3 | 2 1 | 29 | | 0.562920 |
| 3 2 | 1 1 | 13 | | 0.361029 |
| 3 2 | 2 1 | 14 | | 0.562794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013134 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013137 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008983 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009089 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014231 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014092 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009091 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014095 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008985 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014234 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.015519 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.011261 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.026592 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011294 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.040807 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.030513 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.024018 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019934 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038482 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009085 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.011791 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.010833 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.010772 |
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009399 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.013603 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.012196 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.009028 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.008869 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011896 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012953 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012570 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021894 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.012374 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.012086 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020757 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.011835 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017972 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.020715 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.011298 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015883 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.009398 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016428 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.021580 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013749 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028069 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.032929 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025332 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.019138 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015677 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029417 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.011448 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010106 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011652 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011650 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013171 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.016727 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.027026 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.016816 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011845 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012007 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017503 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.008715 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.017391 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.032424 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.013606 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.012199 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.009030 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.008871 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011899 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.016731 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.027033 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.016820 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.015523 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.011264 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026598 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.011837 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.017976 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.020720 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.011300 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015886 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.017395 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.032431 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.040816 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.030520 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.024023 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019939 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038490 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009087 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.011793 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.010835 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.010774 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012956 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011297 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011848 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012009 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017507 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.009400 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016432 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.021585 |
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009401 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012573 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021899 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.012377 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.012089 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020762 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013173 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.008717 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.013753 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028076 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.032936 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025338 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.019143 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015681 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029424 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.011450 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.008663
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3253899340 8.8543105123
2 0.3297890003 8.9740151957
3 0.4087967413 11.1239251903
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.917002901586116
@@ 4 2 -106.912603835278190
@@ 4 3 -106.833596094326481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.3238 % / 1.1192 %
||T1||/||T2|| : 8.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.575754 |
| 2 3 | 2 1 | 29 | | -0.353106 |
| 3 2 | 1 1 | 13 | | 0.575752 |
| 3 2 | 2 1 | 14 | | -0.353106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006711 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006712 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007162 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007274 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007274 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007162 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012276 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009684 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020073 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007116 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012116 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009370 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.007434 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.006485 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011504 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005148 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005953 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008259 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009733 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008912 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010316 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005130 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006036 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006661 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007769 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005520 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007183 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008686 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008904 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010665 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006355 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011769 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012968 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016839 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008691 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011545 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008019 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009738 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005831 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007325 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012621 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015427 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005181 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005714 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006826 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005304 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005837 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006958 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007055 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006118 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009618 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007843 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.004905 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.005975 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.005195 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006940 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008635 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006139 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006040 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005374 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008980 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006139 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006040 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005374 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008980 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008924 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014547 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020856 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014545 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005332 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008656 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005148 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005953 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008259 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009733 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008912 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010316 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005130 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006036 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006661 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007769 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005520 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007183 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008686 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014547 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020856 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014545 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012276 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009684 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020073 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.005181 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005714 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006826 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005304 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008656 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012116 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009370 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007434 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006485 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011504 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008904 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010665 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007116 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005332 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005837 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006958 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011769 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016839 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011545 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009738 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007325 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015427 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008924 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006355 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007055 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009618 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007843 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.005975 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.005195 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008635 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012968 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006118 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008691 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008019 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.004905 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005831 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012621 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.004805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4771 %
Double Excitation Contribution (+/-): 0.3376 % / 1.1853 %
||T1||/||T2|| : 8.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.589409 |
| 2 3 | 2 1 | 29 | | -0.341043 |
| 3 2 | 1 1 | 13 | | -0.589408 |
| 3 2 | 2 1 | 14 | | 0.341043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006895 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006895 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007368 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007368 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007368 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007368 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.012635 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.009976 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020620 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007411 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012349 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009498 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007287 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006377 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011190 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.005011 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.005258 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006075 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008423 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009949 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009089 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010519 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.005245 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006164 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006776 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007920 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005662 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007348 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008880 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009077 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010881 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006816 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012199 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013694 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017346 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009163 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011849 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008462 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009946 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006093 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.007449 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013137 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015718 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.004952 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005493 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006559 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005101 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005595 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007097 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006230 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009416 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007758 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005059 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.005748 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.004990 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006903 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008195 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006289 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006191 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005495 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009186 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006289 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006191 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005495 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009186 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010708 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015831 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021767 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015173 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005133 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006965 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009820 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005258 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006075 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008423 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009949 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009089 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010519 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005245 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006164 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006776 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007920 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005662 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007348 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008880 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015831 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021767 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015173 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012635 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009976 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020620 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.004952 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005494 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006559 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005101 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006965 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009820 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012349 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009498 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007287 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006377 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011190 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005011 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009077 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010881 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007411 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005133 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005595 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006676 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012199 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017346 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011849 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009946 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007449 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015718 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010708 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006816 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007097 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009416 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007758 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.005748 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.004990 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008195 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013694 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006230 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009163 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008462 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005059 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006093 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013137 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4638 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1627 %
||T1||/||T2|| : 8.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.386769 |
| 2 3 | 2 1 | 29 | | 0.555818 |
| 3 2 | 1 1 | 13 | | 0.386794 |
| 3 2 | 2 1 | 14 | | 0.555859 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006477 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006476 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006911 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007036 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007035 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006911 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008363 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006139 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014210 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.019945 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014117 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.011772 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009702 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018990 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005413 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006216 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007215 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005752 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006529 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005327 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006332 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005739 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006930 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013549 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008855 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010700 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011865 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007763 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007395 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005508 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006551 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009237 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011105 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.005892 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007574 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008923 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008636 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010291 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.005609 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006751 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007880 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006652 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008140 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008912 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010705 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008910 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010559 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012854 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016017 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006668 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011394 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007737 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.009334 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005889 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007566 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011726 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014498 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006227 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006227 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006013 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010657 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014582 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009624 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005860 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005905 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005163 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008650 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010209 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013355 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006215 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007215 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.005751 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006529 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005326 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006331 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010656 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014581 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009623 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008362 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006139 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014209 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005891 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007574 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008922 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008635 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010290 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.005608 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006750 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007879 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010208 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013354 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.019943 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014116 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.011771 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.009701 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018988 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005413 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005738 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006930 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005859 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005905 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005162 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008649 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006651 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008139 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008911 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010704 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008855 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011864 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007394 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006550 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011104 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006012 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013548 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008910 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010558 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016016 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011393 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.009334 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007566 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014497 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010700 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012853 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007763 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006667 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005508 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007736 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005888 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009237 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2423928355908203
Iter. 1: Coupled cluster CC3 energy : -107.2511515739632273
Iter. 2: Coupled cluster CC3 energy : -107.2506056417232259
Iter. 3: Coupled cluster CC3 energy : -107.2507067866187498
Iter. 4: Coupled cluster CC3 energy : -107.2507658723092305
Iter. 5: Coupled cluster CC3 energy : -107.2507711410443676
Iter. 6: Coupled cluster CC3 energy : -107.2507658781659785
Iter. 7: Coupled cluster CC3 energy : -107.2507663075220989
Iter. 8: Coupled cluster CC3 energy : -107.2507667763069605
Iter. 9: Coupled cluster CC3 energy : -107.2507666460914066
Iter. 10: Coupled cluster CC3 energy : -107.2507666919381535
Iter. 11: Coupled cluster CC3 energy : -107.2507666949681919
CC3 energy converged to within 0.10D-07 is -107.250766694968
Final 2-norm of the CC vector function: 6.99820142D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2423928356
Total CC3 energy: -107.2507666950
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.345331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2704922309 7.3604680219
2 0.3287454362 8.9456183706
3 0.3425250775 9.3205814861
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.980274464029890
@@ 1 2 -106.922021258810702
@@ 1 3 -106.908241617440908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2291 %
Double Excitation Contribution : 8.7709 %
||T1||/||T2|| : 3.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829213 |
| 1 1 | 2 2 | 30 | | -0.332485 |
| 1 1 | 3 2 | 31 | | 0.238869 |
| 1 1 | 4 2 | 32 | | -0.207907 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068711 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081889 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068711 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3961 %
Double Excitation Contribution : 7.6039 %
||T1||/||T2|| : 3.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.569746 |
| 2 2 | 2 1 | 58 | | 0.332915 |
| 3 3 | 1 1 | 72 | | 0.569746 |
| 3 3 | 2 1 | 73 | | -0.332915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064666 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065779 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064666 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192246
Printed all double excitations greater than 0.055150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1525 %
Double Excitation Contribution : 8.8475 %
||T1||/||T2|| : 3.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.609664 |
| 2 2 | 2 1 | 58 | | -0.258184 |
| 3 3 | 1 1 | 72 | | 0.609664 |
| 3 3 | 2 1 | 73 | | -0.258184 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065629 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068071 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064426 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065629 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.059489
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= 0.342525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270501 7.360702
2 0.328750 8.945747
3 0.342532 9.320780
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.908234322126560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2392 %
Double Excitation Contribution : 8.7608 %
||T1||/||T2|| : 3.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829267 |
| 1 1 | 2 2 | 30 | | -0.332498 |
| 1 1 | 3 2 | 31 | | 0.238878 |
| 1 1 | 4 2 | 32 | | -0.207905 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068643 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081826 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068643 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4024 %
Double Excitation Contribution : 7.5976 %
||T1||/||T2|| : 3.4874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.569791 |
| 2 2 | 2 1 | 58 | | 0.332885 |
| 3 3 | 1 1 | 72 | | 0.569791 |
| 3 3 | 2 1 | 73 | | -0.332885 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064620 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065753 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064620 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1620 %
Double Excitation Contribution : 8.8380 %
||T1||/||T2|| : 3.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.609697 |
| 2 2 | 2 1 | 58 | | -0.258197 |
| 3 3 | 1 1 | 72 | | 0.609697 |
| 3 3 | 2 1 | 73 | | -0.258197 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065579 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068033 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.064360 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065579 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059458
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= 0.328750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270528 7.361441
2 0.328750 8.945729
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.922017189969452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2887 %
Double Excitation Contribution : 8.7113 %
||T1||/||T2|| : 3.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829500 |
| 1 1 | 2 2 | 30 | | -0.332586 |
| 1 1 | 3 2 | 31 | | 0.238926 |
| 1 1 | 4 2 | 32 | | -0.207956 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068266 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081482 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068266 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4306 %
Double Excitation Contribution : 7.5694 %
||T1||/||T2|| : 3.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.569934 |
| 2 2 | 2 1 | 58 | | 0.332854 |
| 3 3 | 1 1 | 72 | | 0.569934 |
| 3 3 | 2 1 | 73 | | -0.332854 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064406 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.065599 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064406 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.065599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055025
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270670 7.365308
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270670 7.365316
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 -106.980096305958213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4843 %
Double Excitation Contribution : 8.5157 %
||T1||/||T2|| : 3.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.830264 |
| 1 1 | 2 2 | 30 | | -0.333232 |
| 1 1 | 3 2 | 31 | | 0.238898 |
| 1 1 | 4 2 | 32 | | -0.208444 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066769 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.080122 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066769 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.080122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.325392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691131636 7.3229416917
2 0.3205663643 8.7230545050
3 0.3259771307 8.8702889476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.981653531329854
@@ 1 2 -106.930200330622171
@@ 1 3 -106.924789564250688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution (+/-): 1.2325 % / 2.2551 %
||T1||/||T2|| : 5.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844776 |
| 1 1 | 2 2 | 30 | | -0.347864 |
| 1 1 | 3 2 | 31 | | 0.242939 |
| 1 1 | 4 2 | 32 | | -0.226550 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041518 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6442 %
Double Excitation Contribution (+/-): 1.0118 % / 1.3441 %
||T1||/||T2|| : 6.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.554582 |
| 2 2 | 2 1 | 58 | | -0.362175 |
| 3 3 | 1 1 | 72 | | 0.554582 |
| 3 3 | 2 1 | 73 | | -0.362175 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007001 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006543 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009165 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009217 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009560 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006195 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013455 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014229 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007626 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007342 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013131 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013852 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008765 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009140 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006858 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007506 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008391 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009290 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006154 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006510 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006189 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008070 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009449 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009678 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011220 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006882 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007732 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007001 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006543 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009165 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009217 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009560 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006195 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013455 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014229 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007626 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007342 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013131 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013852 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008765 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009140 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006858 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007506 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008391 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009290 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006154 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006510 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006189 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008070 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009449 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009678 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011220 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006882 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007732 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013178 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025434 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017351 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013658 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010905 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021086 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012362 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009131 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008658 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007423 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012622 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026409 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026698 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011753 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025628 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022156 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017295 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014771 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009823 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011068 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007633 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008533 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013871 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016393 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026698 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011753 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023647 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017211 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010614 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013787 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007798 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006195 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006946 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008076 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009576 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025628 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022156 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017211 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010614 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010386 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006144 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017295 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014771 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013787 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007798 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006144 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006992 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009823 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011068 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006195 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006946 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007633 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008533 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013871 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016393 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008076 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009576 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013178 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025434 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017351 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013658 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010905 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021086 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012362 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009131 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008658 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007423 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012622 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006831 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006831 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.006139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4687 %
Double Excitation Contribution (+/-): 0.5992 % / 1.9321 %
||T1||/||T2|| : 6.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.573458 |
| 2 2 | 2 1 | 58 | | -0.350668 |
| 3 3 | 1 1 | 72 | | -0.573458 |
| 3 3 | 2 1 | 73 | | 0.350668 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007490 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007002 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009630 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009349 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009988 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013670 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015256 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006890 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007724 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013257 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014560 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008105 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009194 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006970 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007859 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008591 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009729 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006499 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006485 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008254 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009849 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009851 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011686 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006467 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007621 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007490 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007002 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009630 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009349 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009988 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013670 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015256 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006890 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007724 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013257 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014560 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008105 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009194 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006970 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007859 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008591 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009729 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006499 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006485 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008254 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009849 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009851 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006467 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007621 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014268 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027036 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018352 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014301 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011393 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021980 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012636 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009224 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008621 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007370 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012407 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.029219 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011825 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029402 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021579 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028923 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014101 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.019744 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010166 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011800 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007566 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009357 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014362 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017190 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011825 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029402 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.025095 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009873 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.018380 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007272 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014718 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007007 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006701 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007819 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009434 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.021579 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028923 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009873 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.018380 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010465 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014101 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019744 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007272 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014718 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007158 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.010166 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011800 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007007 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.007566 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009357 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006701 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014362 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017190 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007819 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009434 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014268 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027036 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018352 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014301 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.011393 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021980 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012636 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009224 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008621 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007370 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012407 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007085 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007729 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007621 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007085 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007621 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.006364
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= 0.325977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269120 7.323132
2 0.320571 8.723185
3 0.325982 8.870422
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 -106.924784691855791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution (+/-): 1.2325 % / 2.2551 %
||T1||/||T2|| : 5.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844776 |
| 1 1 | 2 2 | 30 | | -0.347864 |
| 1 1 | 3 2 | 31 | | 0.242939 |
| 1 1 | 4 2 | 32 | | -0.226550 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041518 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6442 %
Double Excitation Contribution (+/-): 1.0118 % / 1.3441 %
||T1||/||T2|| : 6.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.554582 |
| 2 2 | 2 1 | 58 | | -0.362175 |
| 3 3 | 1 1 | 72 | | 0.554582 |
| 3 3 | 2 1 | 73 | | -0.362175 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007001 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006543 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009165 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009217 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009560 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006195 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013455 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014229 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007626 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007342 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013131 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013852 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008765 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009140 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006858 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007506 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008391 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009290 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006154 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006510 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006189 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008070 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009449 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009678 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011220 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006882 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007732 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007001 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006543 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009165 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009217 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009560 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006195 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013455 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014229 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007626 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007342 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013131 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013852 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008765 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009140 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006858 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007506 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008391 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009290 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006154 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006510 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006189 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008070 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009449 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009678 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011220 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006882 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007732 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013178 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025434 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017351 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013658 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010905 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021086 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012362 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009131 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008658 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007423 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012622 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026409 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026698 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011753 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025628 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022156 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017295 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014771 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009823 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011068 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007633 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008533 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013871 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016393 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026698 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011753 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023647 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017211 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010614 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013787 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007798 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006195 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006946 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008076 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009576 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025628 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022156 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017211 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010614 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010386 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006144 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017295 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014771 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013787 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007798 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006144 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006992 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009823 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011068 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006195 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006946 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007633 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008533 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013871 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016393 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008076 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009576 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013178 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025434 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017351 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013658 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010905 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021086 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012362 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009131 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008658 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007423 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012622 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006831 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006831 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.006139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4687 %
Double Excitation Contribution (+/-): 0.5992 % / 1.9321 %
||T1||/||T2|| : 6.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.573458 |
| 2 2 | 2 1 | 58 | | -0.350668 |
| 3 3 | 1 1 | 72 | | -0.573458 |
| 3 3 | 2 1 | 73 | | 0.350668 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007490 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007002 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009630 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009349 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009988 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013670 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.015256 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006890 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007724 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013257 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014560 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008105 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009194 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006970 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007859 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008591 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009729 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006499 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006485 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008254 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009849 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009851 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011686 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006467 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007621 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007490 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007002 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009630 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009349 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009988 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013670 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015256 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006890 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007724 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013257 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014560 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008105 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009194 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006970 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007859 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008591 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009729 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006499 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006485 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008254 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009849 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009851 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006467 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007621 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014268 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027036 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018352 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014301 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011393 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021980 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012636 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009224 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008621 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007370 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012407 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.029219 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011825 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029402 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021579 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.028923 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014101 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.019744 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.010166 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011800 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007566 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009357 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014362 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017190 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011825 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029402 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.025095 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009873 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.018380 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007272 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014718 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007007 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006701 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007819 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009434 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.021579 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028923 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009873 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.018380 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010465 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014101 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019744 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007272 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014718 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007158 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.010166 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011800 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007007 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.007566 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009357 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006701 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014362 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017190 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007819 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009434 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014268 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027036 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018352 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014301 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.011393 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021980 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012636 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009224 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008621 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007370 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012407 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007085 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007729 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007621 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007085 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007621 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.006364
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= 0.320571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269131 7.323430
2 0.320564 8.722998
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.930202407521435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5204 %
Double Excitation Contribution (+/-): 1.2293 % / 2.2503 %
||T1||/||T2|| : 5.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844826 |
| 1 1 | 2 2 | 30 | | -0.347857 |
| 1 1 | 3 2 | 31 | | 0.242931 |
| 1 1 | 4 2 | 32 | | -0.226565 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041458 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6476 %
Double Excitation Contribution (+/-): 1.0099 % / 1.3424 %
||T1||/||T2|| : 6.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.554603 |
| 2 2 | 2 1 | 58 | | -0.362178 |
| 3 3 | 1 1 | 72 | | 0.554603 |
| 3 3 | 2 1 | 73 | | -0.362178 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006996 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006541 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009163 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009203 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009546 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006188 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013438 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014212 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007619 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007335 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013120 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013840 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008759 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009133 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006853 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007501 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008386 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009285 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006151 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006507 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006188 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008069 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009447 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009677 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011218 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006881 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007730 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006996 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006541 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009163 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.009203 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009546 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006188 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013438 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014212 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007619 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007335 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013120 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013840 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008759 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009133 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006853 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007501 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008386 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009285 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006151 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006507 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006188 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008069 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009447 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009677 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011218 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006881 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007730 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013158 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025408 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.017339 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013654 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010902 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021083 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012350 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009123 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008655 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007420 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012621 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026364 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026661 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011736 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.025599 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022129 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017277 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014757 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009819 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011064 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007630 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008531 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013868 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016391 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026661 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011736 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023619 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.017198 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010602 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.013775 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007792 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006193 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006943 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008074 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009575 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.025599 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022129 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.017198 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010602 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010383 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006142 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017277 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014757 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.013775 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007792 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006142 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006988 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009819 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011064 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006193 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006943 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007630 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008531 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013868 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016391 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008074 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009575 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013158 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025408 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017339 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013654 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010902 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021083 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012350 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009123 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008655 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007420 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012621 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006830 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007461 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007461 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006830 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007461 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.006135
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269234 7.326243
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269236 7.326275
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 -106.981531037791768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6048 %
Double Excitation Contribution (+/-): 1.1916 % / 2.2037 %
||T1||/||T2|| : 5.3341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.845102 |
| 1 1 | 2 2 | 30 | | -0.348157 |
| 1 1 | 3 2 | 31 | | 0.242833 |
| 1 1 | 4 2 | 32 | | -0.226894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.040837 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.040837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036852
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642328692 7.1901421245
2 0.3370273909 9.1709818242
3 0.3468070935 9.4371010688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.986533825774160
@@ 2 2 -106.913739304027146
@@ 2 3 -106.903959601436924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5181 %
Double Excitation Contribution : 8.4819 %
||T1||/||T2|| : 3.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.832297 |
| 1 2 | 2 1 | 32 | | -0.335399 |
| 1 2 | 3 1 | 33 | | 0.227078 |
| 1 2 | 4 1 | 34 | | -0.215282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073893 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089762 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065498 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063178 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065858 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.078031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7926 %
Double Excitation Contribution : 8.2074 %
||T1||/||T2|| : 3.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.799451 |
| 2 1 | 2 2 | 17 | | -0.473875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063843 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078793 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062022 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1144 %
Double Excitation Contribution : 7.8856 %
||T1||/||T2|| : 3.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.276735 |
| 1 2 | 2 1 | 32 | | 0.777146 |
| 1 2 | 3 1 | 33 | | 0.381279 |
| 1 2 | 4 1 | 34 | | 0.200386 |
| 1 2 | 6 1 | 36 | | -0.210742 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061828 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084878 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062283 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.072055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056162
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= 0.346807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264233 7.190138
2 0.337027 9.170974
3 0.346807 9.437093
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 -106.903959903270419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5181 %
Double Excitation Contribution : 8.4819 %
||T1||/||T2|| : 3.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.832297 |
| 1 2 | 2 1 | 32 | | -0.335399 |
| 1 2 | 3 1 | 33 | | 0.227078 |
| 1 2 | 4 1 | 34 | | -0.215282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073893 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089762 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065498 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063178 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065858 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.078031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7926 %
Double Excitation Contribution : 8.2074 %
||T1||/||T2|| : 3.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.799451 |
| 2 1 | 2 2 | 17 | | -0.473875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063843 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078793 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062022 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1144 %
Double Excitation Contribution : 7.8856 %
||T1||/||T2|| : 3.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.276735 |
| 1 2 | 2 1 | 32 | | 0.777146 |
| 1 2 | 3 1 | 33 | | 0.381279 |
| 1 2 | 4 1 | 34 | | 0.200386 |
| 1 2 | 6 1 | 36 | | -0.210742 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061828 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084878 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.062283 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.072055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056162
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= 0.337027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264243 7.190422
2 0.337038 9.171268
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.913728787938041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5471 %
Double Excitation Contribution : 8.4529 %
||T1||/||T2|| : 3.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.832428 |
| 1 2 | 2 1 | 32 | | -0.335456 |
| 1 2 | 3 1 | 33 | | 0.227137 |
| 1 2 | 4 1 | 34 | | -0.215299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073694 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.089572 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.065380 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063176 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065630 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.077819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8213 %
Double Excitation Contribution : 8.1787 %
||T1||/||T2|| : 3.3507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.799609 |
| 2 1 | 2 2 | 17 | | -0.473916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063630 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.078588 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061802 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.077308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191647
Printed all double excitations greater than 0.057197
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264317 7.192421
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.986450080535135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7465 %
Double Excitation Contribution : 8.2535 %
||T1||/||T2|| : 3.3341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.833359 |
| 1 2 | 2 1 | 32 | | -0.335849 |
| 1 2 | 3 1 | 33 | | 0.227281 |
| 1 2 | 4 1 | 34 | | -0.215504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072344 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.088292 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.064576 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063124 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064030 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.076362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191569
Printed all double excitations greater than 0.057458
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.343396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623766456 7.1396317104
2 0.3352337014 9.1221730500
3 0.3437073357 9.3527523668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.988390049393857
@@ 2 2 -106.915532993530093
@@ 2 3 -106.907059359293982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0262 %
Double Excitation Contribution (+/-): 0.8414 % / 2.1324 %
||T1||/||T2|| : 5.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844962 |
| 1 2 | 2 1 | 32 | | -0.360380 |
| 1 2 | 3 1 | 33 | | 0.224981 |
| 1 2 | 4 1 | 34 | | -0.238912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035551 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044582 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035366 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9662 %
Double Excitation Contribution (+/-): 0.9675 % / 2.0663 %
||T1||/||T2|| : 5.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809671 |
| 2 1 | 2 2 | 17 | | -0.497120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039072 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035399 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7727 % / 1.9931 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.313567 |
| 1 2 | 2 1 | 32 | | 0.772654 |
| 1 2 | 3 1 | 33 | | 0.391060 |
| 1 2 | 4 1 | 34 | | 0.223627 |
| 1 2 | 6 1 | 36 | | -0.240578 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.039637 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
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= 0.343707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262380 7.139717
2 0.335237 9.122261
3 0.343710 9.352831
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 -106.907056453137599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0262 %
Double Excitation Contribution (+/-): 0.8414 % / 2.1324 %
||T1||/||T2|| : 5.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844961 |
| 1 2 | 2 1 | 32 | | -0.360382 |
| 1 2 | 3 1 | 33 | | 0.224980 |
| 1 2 | 4 1 | 34 | | -0.238913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035551 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044582 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035366 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9662 %
Double Excitation Contribution (+/-): 0.9675 % / 2.0663 %
||T1||/||T2|| : 5.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809671 |
| 2 1 | 2 2 | 17 | | -0.497120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039072 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035399 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7727 % / 1.9931 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.313570 |
| 1 2 | 2 1 | 32 | | 0.772653 |
| 1 2 | 3 1 | 33 | | 0.391060 |
| 1 2 | 4 1 | 34 | | 0.223627 |
| 1 2 | 6 1 | 36 | | -0.240577 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.039637 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.036020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
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= 0.335237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262387 7.139906
2 0.335250 9.122621
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.915516529709137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0355 %
Double Excitation Contribution (+/-): 0.8382 % / 2.1262 %
||T1||/||T2|| : 5.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845017 |
| 1 2 | 2 1 | 32 | | -0.360393 |
| 1 2 | 3 1 | 33 | | 0.224999 |
| 1 2 | 4 1 | 34 | | -0.238890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035467 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044495 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035278 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.039500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9759 %
Double Excitation Contribution (+/-): 0.9639 % / 2.0602 %
||T1||/||T2|| : 5.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809747 |
| 2 1 | 2 2 | 17 | | -0.497122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038987 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035314 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034780
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262396 7.140155
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.988370824387758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1172 %
Double Excitation Contribution (+/-): 0.8096 % / 2.0731 %
||T1||/||T2|| : 5.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845344 |
| 1 2 | 2 1 | 32 | | -0.360614 |
| 1 2 | 3 1 | 33 | | 0.225015 |
| 1 2 | 4 1 | 34 | | -0.239023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034742 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.043824 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.034473 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.038744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033958
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642328692 7.1901421245
2 0.3370273909 9.1709818242
3 0.3468070935 9.4371010688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.986533825774160
@@ 3 2 -106.913739304027146
@@ 3 3 -106.903959601436910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5181 %
Double Excitation Contribution : 8.4819 %
||T1||/||T2|| : 3.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.832297 |
| 1 3 | 2 1 | 38 | | -0.335399 |
| 1 3 | 3 1 | 39 | | 0.227078 |
| 1 3 | 4 1 | 40 | | -0.215282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065858 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.078031 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073893 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089762 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065498 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7926 %
Double Excitation Contribution : 8.2074 %
||T1||/||T2|| : 3.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.799451 |
| 3 1 | 2 2 | 17 | | -0.473875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062022 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077516 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063843 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1144 %
Double Excitation Contribution : 7.8856 %
||T1||/||T2|| : 3.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.276735 |
| 1 3 | 2 1 | 38 | | 0.777146 |
| 1 3 | 3 1 | 39 | | 0.381279 |
| 1 3 | 4 1 | 40 | | 0.200386 |
| 1 3 | 6 1 | 42 | | -0.210742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.072055 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061828 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084878 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056162
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= 0.346807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264233 7.190138
2 0.337027 9.170974
3 0.346807 9.437093
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 -106.903959903270419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5181 %
Double Excitation Contribution : 8.4819 %
||T1||/||T2|| : 3.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.832297 |
| 1 3 | 2 1 | 38 | | -0.335399 |
| 1 3 | 3 1 | 39 | | 0.227078 |
| 1 3 | 4 1 | 40 | | -0.215282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065858 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.078031 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073893 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089762 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065498 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7926 %
Double Excitation Contribution : 8.2074 %
||T1||/||T2|| : 3.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.799451 |
| 3 1 | 2 2 | 17 | | -0.473875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062022 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077516 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063843 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1144 %
Double Excitation Contribution : 7.8856 %
||T1||/||T2|| : 3.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.276735 |
| 1 3 | 2 1 | 38 | | 0.777146 |
| 1 3 | 3 1 | 39 | | 0.381279 |
| 1 3 | 4 1 | 40 | | 0.200386 |
| 1 3 | 6 1 | 42 | | -0.210742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.072055 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061828 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084878 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.062283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056162
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= 0.337027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264243 7.190422
2 0.337038 9.171268
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.913728787938041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5471 %
Double Excitation Contribution : 8.4529 %
||T1||/||T2|| : 3.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.832428 |
| 1 3 | 2 1 | 38 | | -0.335456 |
| 1 3 | 3 1 | 39 | | 0.227137 |
| 1 3 | 4 1 | 40 | | -0.215299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065630 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.077819 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073694 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.089572 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.065380 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8213 %
Double Excitation Contribution : 8.1787 %
||T1||/||T2|| : 3.3507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.799609 |
| 3 1 | 2 2 | 17 | | -0.473916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061802 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.077308 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063630 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.078588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191647
Printed all double excitations greater than 0.057197
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264317 7.192421
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.986450080535135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7465 %
Double Excitation Contribution : 8.2535 %
||T1||/||T2|| : 3.3341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.833359 |
| 1 3 | 2 1 | 38 | | -0.335849 |
| 1 3 | 3 1 | 39 | | 0.227281 |
| 1 3 | 4 1 | 40 | | -0.215504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064030 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.076362 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072344 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.088292 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.064576 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191569
Printed all double excitations greater than 0.057458
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.343396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623766456 7.1396317104
2 0.3352337014 9.1221730500
3 0.3437073357 9.3527523668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.988390049393857
@@ 3 2 -106.915532993530093
@@ 3 3 -106.907059359293982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0262 %
Double Excitation Contribution (+/-): 0.8414 % / 2.1324 %
||T1||/||T2|| : 5.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.844962 |
| 1 3 | 2 1 | 38 | | -0.360380 |
| 1 3 | 3 1 | 39 | | 0.224981 |
| 1 3 | 4 1 | 40 | | -0.238912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039582 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035551 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044582 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9662 %
Double Excitation Contribution (+/-): 0.9675 % / 2.0663 %
||T1||/||T2|| : 5.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809671 |
| 3 1 | 2 2 | 17 | | -0.497120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039170 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039072 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7727 % / 1.9931 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.313567 |
| 1 3 | 2 1 | 38 | | 0.772654 |
| 1 3 | 3 1 | 39 | | 0.391060 |
| 1 3 | 4 1 | 40 | | 0.223627 |
| 1 3 | 6 1 | 42 | | -0.240578 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036020 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.039637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
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= 0.343707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262380 7.139717
2 0.335237 9.122261
3 0.343710 9.352831
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 -106.907056453137585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0262 %
Double Excitation Contribution (+/-): 0.8414 % / 2.1324 %
||T1||/||T2|| : 5.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.844961 |
| 1 3 | 2 1 | 38 | | -0.360382 |
| 1 3 | 3 1 | 39 | | 0.224980 |
| 1 3 | 4 1 | 40 | | -0.238913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039582 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035551 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044582 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9662 %
Double Excitation Contribution (+/-): 0.9675 % / 2.0663 %
||T1||/||T2|| : 5.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809671 |
| 3 1 | 2 2 | 17 | | -0.497120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039170 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.039072 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7727 % / 1.9931 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.313570 |
| 1 3 | 2 1 | 38 | | 0.772653 |
| 1 3 | 3 1 | 39 | | 0.391060 |
| 1 3 | 4 1 | 40 | | 0.223627 |
| 1 3 | 6 1 | 42 | | -0.240577 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.036020 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.039637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
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= 0.335237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262387 7.139906
2 0.335250 9.122621
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.915516529709137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0355 %
Double Excitation Contribution (+/-): 0.8382 % / 2.1262 %
||T1||/||T2|| : 5.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.845017 |
| 1 3 | 2 1 | 38 | | -0.360393 |
| 1 3 | 3 1 | 39 | | 0.224999 |
| 1 3 | 4 1 | 40 | | -0.238890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.039500 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035467 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044495 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9759 %
Double Excitation Contribution (+/-): 0.9639 % / 2.0602 %
||T1||/||T2|| : 5.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809747 |
| 3 1 | 2 2 | 17 | | -0.497122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.039084 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038987 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034780
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262396 7.140155
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.988370824387758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1172 %
Double Excitation Contribution (+/-): 0.8096 % / 2.0731 %
||T1||/||T2|| : 5.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.845344 |
| 1 3 | 2 1 | 38 | | -0.360614 |
| 1 3 | 3 1 | 39 | | 0.225015 |
| 1 3 | 4 1 | 40 | | -0.239023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.038744 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034742 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.043824 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.034473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.410450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3287273821 8.9451270956
2 0.3301471137 8.9837599578
3 0.4098474286 11.1525158482
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.922039312834613
@@ 4 2 -106.920619581227626
@@ 4 3 -106.840919266326523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8745 %
Double Excitation Contribution : 8.1255 %
||T1||/||T2|| : 3.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.568252 |
| 2 3 | 2 1 | 29 | | -0.331771 |
| 3 2 | 1 1 | 13 | | 0.568251 |
| 3 2 | 2 1 | 14 | | -0.331770 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.060907 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191702
Printed all double excitations greater than 0.057011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0829 %
Double Excitation Contribution : 7.9171 %
||T1||/||T2|| : 3.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.570593 |
| 2 3 | 2 1 | 29 | | -0.329852 |
| 3 2 | 1 1 | 13 | | -0.570595 |
| 3 2 | 2 1 | 14 | | 0.329853 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.060600 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9078 %
Double Excitation Contribution : 8.0922 %
||T1||/||T2|| : 3.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.354180 |
| 2 3 | 2 1 | 29 | | 0.552533 |
| 3 2 | 1 1 | 13 | | 0.354114 |
| 3 2 | 2 1 | 14 | | 0.552429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057059 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056894
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= 0.409847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328727 8.945115
2 0.330147 8.983745
3 0.409847 11.152493
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 -106.840920091755862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8745 %
Double Excitation Contribution : 8.1255 %
||T1||/||T2|| : 3.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.568253 |
| 2 3 | 2 1 | 29 | | -0.331769 |
| 3 2 | 1 1 | 13 | | 0.568252 |
| 3 2 | 2 1 | 14 | | -0.331769 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.060907 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191702
Printed all double excitations greater than 0.057011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0829 %
Double Excitation Contribution : 7.9171 %
||T1||/||T2|| : 3.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.570593 |
| 2 3 | 2 1 | 29 | | -0.329852 |
| 3 2 | 1 1 | 13 | | -0.570595 |
| 3 2 | 2 1 | 14 | | 0.329853 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.060600 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.060600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9078 %
Double Excitation Contribution : 8.0922 %
||T1||/||T2|| : 3.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.354178 |
| 2 3 | 2 1 | 29 | | 0.552534 |
| 3 2 | 1 1 | 13 | | 0.354112 |
| 3 2 | 2 1 | 14 | | 0.552430 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.057059 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.057070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056894
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= 0.330147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328748 8.945681
2 0.330157 8.984035
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.920609463194182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0639 %
Double Excitation Contribution : 7.9361 %
||T1||/||T2|| : 3.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.568979 |
| 2 3 | 2 1 | 29 | | -0.331957 |
| 3 2 | 1 1 | 13 | | 0.568979 |
| 3 2 | 2 1 | 14 | | -0.331957 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059995 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2775 %
Double Excitation Contribution : 7.7225 %
||T1||/||T2|| : 3.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.571323 |
| 2 3 | 2 1 | 29 | | -0.330057 |
| 3 2 | 1 1 | 13 | | -0.571323 |
| 3 2 | 2 1 | 14 | | 0.330057 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.059668 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.055579
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328752 8.945793
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.922014827239380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0679 %
Double Excitation Contribution : 7.9321 %
||T1||/||T2|| : 3.4069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.568974 |
| 2 3 | 2 1 | 29 | | -0.331977 |
| 3 2 | 1 1 | 13 | | 0.568974 |
| 3 2 | 2 1 | 14 | | -0.331977 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059975 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191904
Printed all double excitations greater than 0.056328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.408797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3259975686 8.8708450906
2 0.3298368265 8.9753166136
3 0.4085193031 11.1163757143
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.924769126370933
@@ 4 2 -106.920929868426768
@@ 4 3 -106.842247391852027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3955 %
Double Excitation Contribution (+/-): 0.6180 % / 1.9865 %
||T1||/||T2|| : 6.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573312 |
| 2 3 | 2 1 | 29 | | -0.350487 |
| 3 2 | 1 1 | 13 | | 0.573312 |
| 3 2 | 2 1 | 14 | | -0.350487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007093 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007093 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007635 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007740 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007740 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007635 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014334 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011648 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021987 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014332 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.017021 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012861 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008557 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007705 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012416 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009645 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010258 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014012 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015592 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013492 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014780 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007057 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007942 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008670 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009808 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006520 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008282 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009881 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009867 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011704 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012230 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021225 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022133 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026701 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014437 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017980 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010256 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011926 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007644 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009257 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014407 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017276 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007039 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007868 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008219 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009302 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006542 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006478 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007633 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007087 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012018 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010097 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014490 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007409 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011403 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007149 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007841 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009463 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007543 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007034 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009638 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007543 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007034 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009638 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015867 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023610 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030334 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020796 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008542 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013630 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009645 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010258 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014012 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015592 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013492 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014780 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007057 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007942 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008670 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009808 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006520 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008282 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009881 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023610 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030334 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020796 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014334 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011648 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021987 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007039 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007868 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008219 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009302 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006542 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008542 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013630 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017021 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012861 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008557 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007705 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012416 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009867 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011704 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014332 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006478 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007633 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021225 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026701 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017980 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011926 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009257 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017276 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015867 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012230 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007087 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012018 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014490 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011403 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009463 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022133 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010097 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014437 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007409 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010256 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007644 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014407 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.006455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution (+/-): 0.6535 % / 2.0747 %
||T1||/||T2|| : 5.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585453 |
| 2 3 | 2 1 | 29 | | -0.339818 |
| 3 2 | 1 1 | 13 | | -0.585454 |
| 3 2 | 2 1 | 14 | | 0.339819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007269 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007269 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007831 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007831 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007831 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007831 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014721 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011966 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022540 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014757 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017114 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012864 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008430 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007601 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012135 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009895 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010504 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014353 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015984 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013804 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015104 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007226 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008121 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008841 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010011 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006685 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008475 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010099 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010061 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011935 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012999 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021823 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023242 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027407 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015152 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018418 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010812 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012179 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007993 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009433 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015003 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017594 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006803 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007645 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008018 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009050 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007391 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006960 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011878 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010301 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014161 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007623 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011235 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006926 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007887 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009042 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007725 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007204 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009847 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007725 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007204 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009847 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017026 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024721 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031384 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021496 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009859 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014231 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009895 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010504 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014353 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015984 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013804 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015104 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007226 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008121 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008841 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010011 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006685 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008475 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010099 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024721 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031384 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021496 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014721 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011966 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022540 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006803 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007645 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008018 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009050 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009859 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014231 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017114 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012864 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008430 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007601 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012135 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010061 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011935 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014757 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007391 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021823 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027407 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018418 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012179 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009433 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017594 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017026 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012999 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006960 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011878 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014161 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011235 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006925 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009042 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023242 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010301 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015152 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007623 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010812 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007993 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015003 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1263 %
Double Excitation Contribution (+/-): 0.7962 % / 2.0774 %
||T1||/||T2|| : 5.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.379815 |
| 2 3 | 2 1 | 29 | | 0.554633 |
| 3 2 | 1 1 | 13 | | 0.379836 |
| 3 2 | 2 1 | 14 | | 0.554666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006847 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006847 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007358 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007490 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007490 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007358 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009705 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007306 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015476 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010200 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028407 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020002 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013697 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011625 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020730 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007350 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006800 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010826 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011883 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008920 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009599 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007201 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007458 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026991 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015624 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018232 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019348 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013696 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011877 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006944 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008043 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010442 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012426 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.008776 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009846 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012505 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013974 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012828 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.014473 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007286 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008721 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009876 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007626 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009204 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009913 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011780 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015012 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019174 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021704 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024754 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010573 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017403 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.009858 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011356 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007587 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009479 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013326 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016132 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011104 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016665 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021462 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013807 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007146 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006849 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009288 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015698 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021840 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006799 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010825 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011883 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008919 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009598 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007201 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016664 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021461 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013806 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009704 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007306 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015476 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.008775 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009846 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012504 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013973 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012828 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.014472 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007286 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008720 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009876 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015697 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021838 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028405 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020000 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013696 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011624 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020729 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007350 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007458 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010199 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007145 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006849 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009287 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007625 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009203 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009912 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011779 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015623 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019346 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011876 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008043 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012425 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011104 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026990 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015012 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019173 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024753 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017402 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011356 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009479 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016131 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018231 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021703 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013696 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010572 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006944 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.009858 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007587 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010441 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.006781
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= 0.408519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325995 8.870778
2 0.329834 8.975249
3 0.408517 11.116303
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 -106.842250052024582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3955 %
Double Excitation Contribution (+/-): 0.6180 % / 1.9865 %
||T1||/||T2|| : 6.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573313 |
| 2 3 | 2 1 | 29 | | -0.350485 |
| 3 2 | 1 1 | 13 | | 0.573313 |
| 3 2 | 2 1 | 14 | | -0.350485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007093 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007093 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007635 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007740 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007740 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007635 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014334 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011648 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021987 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014332 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.017021 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012861 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008557 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007705 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012416 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009645 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010258 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014012 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015592 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013492 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014780 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007057 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007942 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008671 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009808 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006520 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008282 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009881 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009867 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011704 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012230 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021225 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022133 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026701 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014437 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017980 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010256 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011926 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007644 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009257 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014407 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017276 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007039 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007868 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008219 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009302 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006542 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006478 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007633 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007087 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012018 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010097 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014490 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007409 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011403 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007149 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007841 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009463 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007543 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007034 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009638 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007543 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007034 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009638 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015867 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023610 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030334 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020796 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008542 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013630 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009645 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010258 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014012 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015592 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013492 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014780 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007057 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007942 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008671 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009808 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006520 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008282 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009881 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023610 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030334 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020796 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014334 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011648 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021987 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007039 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007868 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008219 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009302 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006542 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008542 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013630 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017021 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012861 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008557 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007705 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012416 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009867 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011704 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014332 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006478 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007633 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021225 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026701 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017980 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011926 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009257 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017276 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015867 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012230 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007087 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012018 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014490 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011403 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009463 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022133 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010097 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014437 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007409 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010256 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007644 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014407 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.006455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution (+/-): 0.6535 % / 2.0747 %
||T1||/||T2|| : 5.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585453 |
| 2 3 | 2 1 | 29 | | -0.339818 |
| 3 2 | 1 1 | 13 | | -0.585454 |
| 3 2 | 2 1 | 14 | | 0.339819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007269 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007269 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007831 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007831 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007831 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007831 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014721 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011966 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022540 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014757 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017114 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012864 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008430 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007601 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012135 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009895 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010504 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014353 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015984 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013804 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015104 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007226 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008121 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008841 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010011 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006685 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008475 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010099 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010061 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011935 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012999 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021823 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023242 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.027407 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015152 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018418 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010812 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012179 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007993 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009433 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015003 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017594 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006803 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007645 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008018 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009050 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007391 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006960 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011878 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010301 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014161 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007623 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011235 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006926 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007887 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009042 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007725 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007204 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009847 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007725 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007204 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009847 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017026 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024721 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.031384 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021496 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009859 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014231 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009895 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010504 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014353 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015984 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013804 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015104 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007226 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008121 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008841 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010011 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006685 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008475 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010099 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024721 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031384 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021496 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014721 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011966 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022540 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006803 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007645 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008018 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009050 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009859 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014231 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017114 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012864 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008430 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007601 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012135 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010061 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011935 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014757 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007391 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021823 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027407 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018418 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012179 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009433 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017594 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017026 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012999 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006960 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011878 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014161 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011235 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006925 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009042 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023242 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010301 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015152 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007623 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010812 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007993 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015003 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1263 %
Double Excitation Contribution (+/-): 0.7962 % / 2.0774 %
||T1||/||T2|| : 5.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.379812 |
| 2 3 | 2 1 | 29 | | 0.554634 |
| 3 2 | 1 1 | 13 | | 0.379833 |
| 3 2 | 2 1 | 14 | | 0.554668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006847 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006847 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007358 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007490 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007490 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007358 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009705 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007306 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015476 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010200 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.028407 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020002 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.013697 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011625 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020730 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007350 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006799 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010826 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011883 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008920 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009599 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007201 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007458 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026991 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015624 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018232 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019347 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013696 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.011877 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006944 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008043 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010442 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012426 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.008776 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009847 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012505 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013974 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012828 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.014473 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007286 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008721 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009876 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007626 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009204 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009913 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011780 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015012 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019174 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021704 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024754 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010573 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.017403 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.009858 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011356 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007587 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009479 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013326 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016132 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011104 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016665 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021462 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013806 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007146 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006849 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009288 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015698 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021840 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006799 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010825 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011883 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008919 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009598 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007201 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016664 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021461 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013806 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009704 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007306 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015475 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.008775 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009846 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012504 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013973 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012828 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.014472 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007286 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008720 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009876 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015698 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021838 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.028405 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020000 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.013696 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011624 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020729 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007350 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007458 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010199 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007145 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006849 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009287 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007625 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009203 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009912 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011780 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015623 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019346 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.011876 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008043 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012425 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011103 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026989 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015012 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019173 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024753 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.017402 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011356 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009479 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016131 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018231 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021703 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013696 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010572 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006944 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.009858 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007587 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010441 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.006781
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= 0.329834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325966 8.869993
2 0.329838 8.975341
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.920928955679187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4645 %
Double Excitation Contribution (+/-): 0.6003 % / 1.9351 %
||T1||/||T2|| : 6.2001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573593 |
| 2 3 | 2 1 | 29 | | -0.350516 |
| 3 2 | 1 1 | 13 | | 0.573593 |
| 3 2 | 2 1 | 14 | | -0.350516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007088 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007088 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007623 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007731 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007731 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007623 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014266 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011578 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021951 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013837 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016784 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012707 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008518 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007664 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012395 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009366 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010006 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013691 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015280 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013274 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014577 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006976 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007866 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008599 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009738 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006490 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008260 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009857 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009858 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011694 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011850 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020644 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021615 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026175 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014121 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017646 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010173 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011850 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007570 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009182 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014371 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017241 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006892 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007728 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008108 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009198 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006501 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006468 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007621 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006833 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011741 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009883 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014242 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007281 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011242 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007107 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006406 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007820 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009445 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007496 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007008 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009637 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007496 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007008 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009637 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015437 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023092 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029856 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020492 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008314 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009366 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010006 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013691 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015280 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013274 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014577 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006976 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007866 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008599 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009738 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006490 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008260 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009857 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023092 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029856 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020492 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014266 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011578 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021951 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006892 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007728 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008108 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009198 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006501 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008314 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016784 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012707 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008518 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007664 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012395 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009858 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011694 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013837 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006468 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007621 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020644 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026175 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017646 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011850 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009182 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017241 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015437 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011850 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006833 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011741 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014242 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011242 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007107 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006406 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009445 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021615 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009883 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014121 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007281 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010173 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007570 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014371 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.006369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3432 %
Double Excitation Contribution (+/-): 0.6344 % / 2.0225 %
||T1||/||T2|| : 6.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585784 |
| 2 3 | 2 1 | 29 | | -0.339797 |
| 3 2 | 1 1 | 13 | | -0.585784 |
| 3 2 | 2 1 | 14 | | 0.339797 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007264 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007264 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007820 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007820 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007820 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007820 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014651 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.011894 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022499 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014262 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016883 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012714 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008389 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007558 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012109 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009607 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010244 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014022 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015662 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013579 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014896 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007143 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.008043 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008767 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009939 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006654 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008451 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010074 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.010051 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011924 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012600 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021239 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022705 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026877 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014822 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018079 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010723 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.012103 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.007913 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009356 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014959 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017558 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006652 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007503 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007904 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008943 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007376 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006724 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011625 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010082 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013929 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007497 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011085 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006886 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007860 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009026 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007676 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007175 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009844 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007676 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007175 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009844 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016646 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024213 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030893 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021187 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009698 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014004 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009607 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010244 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014022 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015662 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013579 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014896 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007143 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008043 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008767 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009939 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006654 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008451 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010074 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024213 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030893 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021187 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014651 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011894 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022499 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006652 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007503 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007904 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008943 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009698 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014004 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016883 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012714 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008389 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007558 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012109 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010051 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011924 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014262 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007376 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021239 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026877 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018079 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.012103 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009356 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017558 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016646 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012600 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006724 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011625 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013929 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011085 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006886 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009026 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022705 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010082 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014822 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007497 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010723 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007913 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014959 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.006520
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325983 8.870445
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 -106.924783822452511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4681 %
Double Excitation Contribution (+/-): 0.5994 % / 1.9325 %
||T1||/||T2|| : 6.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573584 |
| 2 3 | 2 1 | 29 | | -0.350541 |
| 3 2 | 1 1 | 13 | | 0.573584 |
| 3 2 | 2 1 | 14 | | -0.350541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007087 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007087 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007623 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007730 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007730 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007623 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014262 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011576 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021944 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013819 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016776 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.012700 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008517 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007661 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012391 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009354 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009992 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013675 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015261 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.013262 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014564 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006972 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007862 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008592 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009731 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006488 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008256 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009852 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009852 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011688 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011836 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020620 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021591 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026148 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014110 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017634 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010169 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011847 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007568 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009181 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014365 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017235 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006887 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007722 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008102 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009191 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006496 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006464 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007617 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006829 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011729 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009873 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.014232 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007273 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011233 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007105 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006404 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007816 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009440 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007491 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007004 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009631 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007491 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007004 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009631 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015414 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023069 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029830 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020479 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008303 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013359 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009354 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009992 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013675 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015261 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013262 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014564 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006972 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007862 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008592 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009731 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006488 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008256 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009852 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023069 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029830 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020479 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014262 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011576 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021944 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006887 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007722 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008102 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009191 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006496 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008303 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013359 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016776 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012700 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008517 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007661 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012391 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009852 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011688 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013819 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006464 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007617 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020620 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026148 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017634 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011847 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009181 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017235 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015414 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011836 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006829 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011729 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014232 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011233 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007105 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006404 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009440 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021591 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009873 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014110 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007273 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010169 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007568 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014365 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.006365
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9671935330
Total MP2 energy: -107.2446302126
Total CC2 energy: -107.2484046606
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2346984 | 6.38647 | 51510.340 | 92.35 |
| ^1A1 | 2 | 0.3002886 | 8.17127 | 65905.738 | 92.86 |
| ^1A1 | 3 | 0.3070177 | 8.35438 | 67382.590 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2338828 | 6.36427 | 51331.330 | 96.91 |
| ^3A1 | 2 | 0.2945560 | 8.01528 | 64647.577 | 97.60 |
| ^3A1 | 3 | 0.2985990 | 8.12529 | 65534.900 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2339161 | 6.36518 | 51338.644 | 92.39 |
| ^1B1 | 2 | 0.3023684 | 8.22786 | 66362.199 | 92.42 |
| ^1B1 | 3 | 0.3157636 | 8.59236 | 69302.096 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2332294 | 6.34650 | 51187.947 | 97.27 |
| ^3B1 | 2 | 0.3012588 | 8.19767 | 66118.671 | 97.05 |
| ^3B1 | 3 | 0.3133889 | 8.52775 | 68780.916 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2339161 | 6.36518 | 51338.644 | 92.39 |
| ^1B2 | 2 | 0.3023684 | 8.22786 | 66362.199 | 92.42 |
| ^1B2 | 3 | 0.3157636 | 8.59236 | 69302.096 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2332294 | 6.34650 | 51187.947 | 97.27 |
| ^3B2 | 2 | 0.3012588 | 8.19767 | 66118.671 | 97.05 |
| ^3B2 | 3 | 0.3133889 | 8.52775 | 68780.916 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3002884 | 8.17126 | 65905.688 | 92.50 |
| ^1A2 | 2 | 0.3015437 | 8.20542 | 66181.181 | 92.75 |
| ^1A2 | 3 | 0.3770591 | 10.26030 | 82754.902 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2986012 | 8.12535 | 65535.379 | 97.45 |
| ^3A2 | 2 | 0.3012269 | 8.19680 | 66111.664 | 97.31 |
| ^3A2 | 3 | 0.3758853 | 10.22836 | 82497.297 | 97.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0137062810
2 ^1A1 -106.9481160192
3 ^1A1 -106.9413869874
1 ^3A1 -107.0145219086
2 ^3A1 -106.9538486260
3 ^3A1 -106.9498056822
1 ^1B1 -107.0144885838
2 ^1B1 -106.9460362306
3 ^1B1 -106.9326410751
1 ^3B1 -107.0151752111
2 ^3B1 -106.9471458263
3 ^3B1 -106.9350157464
1 ^1B2 -107.0144885838
2 ^1B2 -106.9460362306
3 ^1B2 -106.9326410751
1 ^3B2 -107.0151752111
2 ^3B2 -106.9471458263
3 ^3B2 -106.9350157464
1 ^1A2 -106.9481162460
2 ^1A2 -106.9468610097
3 ^1A2 -106.8713455806
1 ^3A2 -106.9498034988
2 ^3A2 -106.9471777508
3 ^3A2 -106.8725193152
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2484046606
Total CCSD energy: -107.2423928356
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2743455 | 7.46532 | 60211.877 | 95.42 |
| ^1A1 | 2 | 0.3289587 | 8.95142 | 72198.084 | 95.37 |
| ^1A1 | 3 | 0.3453315 | 9.39695 | 75791.495 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2724705 | 7.41430 | 59800.360 | 98.37 |
| ^3A1 | 2 | 0.3190645 | 8.68219 | 70026.563 | 98.65 |
| ^3A1 | 3 | 0.3253923 | 8.85438 | 71415.361 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2658808 | 7.23498 | 58354.087 | 95.21 |
| ^1B1 | 2 | 0.3392306 | 9.23094 | 74452.521 | 95.46 |
| ^1B1 | 3 | 0.3469823 | 9.44187 | 76153.813 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2630423 | 7.15774 | 57731.104 | 98.44 |
| ^3B1 | 2 | 0.3368555 | 9.16630 | 73931.239 | 98.45 |
| ^3B1 | 3 | 0.3433957 | 9.34427 | 75366.639 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2658808 | 7.23498 | 58354.087 | 95.21 |
| ^1B2 | 2 | 0.3392306 | 9.23094 | 74452.521 | 95.46 |
| ^1B2 | 3 | 0.3469823 | 9.44187 | 76153.813 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2630423 | 7.15774 | 57731.104 | 98.44 |
| ^3B2 | 2 | 0.3368555 | 9.16630 | 73931.239 | 98.45 |
| ^3B2 | 3 | 0.3433957 | 9.34427 | 75366.639 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3289578 | 8.95140 | 72197.889 | 95.19 |
| ^1A2 | 2 | 0.3302974 | 8.98785 | 72491.893 | 95.43 |
| ^1A2 | 3 | 0.4104497 | 11.16891 | 90083.306 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3253899 | 8.85431 | 71414.835 | 98.56 |
| ^3A2 | 2 | 0.3297890 | 8.97402 | 72380.319 | 98.48 |
| ^3A2 | 3 | 0.4087967 | 11.12393 | 89720.513 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9680473335
2 ^1A1 -106.9134341562
3 ^1A1 -106.8970613728
1 ^3A1 -106.9699223469
2 ^3A1 -106.9233283356
3 ^3A1 -106.9170005055
1 ^1B1 -106.9765120480
2 ^1B1 -106.9031621864
3 ^1B1 -106.8954105311
1 ^3B1 -106.9793505693
2 ^3B1 -106.9055373222
3 ^3B1 -106.8989971577
1 ^1B2 -106.9765120480
2 ^1B2 -106.9031621864
3 ^1B2 -106.8954105311
1 ^3B2 -106.9793505693
2 ^3B2 -106.9055373222
3 ^3B2 -106.8989971577
1 ^1A2 -106.9134350437
2 ^1A2 -106.9120954631
3 ^1A2 -106.8319430875
1 ^3A2 -106.9170029016
2 ^3A2 -106.9126038353
3 ^3A2 -106.8335960943
Total SCF energy: -106.9671935330
Total RSTAR energy: -107.2423928356
Total CC3 energy: -107.2507666950
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2706704 | 7.36532 | 59405.283 | 91.48 |
| ^1A1 | 2 | 0.3287495 | 8.94573 | 72152.176 | 92.43 |
| ^1A1 | 3 | 0.3425324 | 9.32078 | 75177.166 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2692357 | 7.32627 | 59090.396 | 96.60 |
| ^3A1 | 2 | 0.3205643 | 8.72300 | 70355.728 | 97.65 |
| ^3A1 | 3 | 0.3259820 | 8.87042 | 71544.779 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2643166 | 7.19242 | 58010.791 | 91.75 |
| ^1B1 | 2 | 0.3370379 | 9.17127 | 73971.270 | 91.82 |
| ^1B1 | 3 | 0.3468068 | 9.43709 | 76115.292 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2623959 | 7.14015 | 57589.236 | 97.12 |
| ^3B1 | 2 | 0.3352502 | 9.12262 | 73578.906 | 96.98 |
| ^3B1 | 3 | 0.3437102 | 9.35283 | 75435.678 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2643166 | 7.19242 | 58010.791 | 91.75 |
| ^1B2 | 2 | 0.3370379 | 9.17127 | 73971.270 | 91.82 |
| ^1B2 | 3 | 0.3468068 | 9.43709 | 76115.292 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2623959 | 7.14015 | 57589.236 | 97.12 |
| ^3B2 | 2 | 0.3352502 | 9.12262 | 73578.906 | 96.98 |
| ^3B2 | 3 | 0.3437102 | 9.35283 | 75435.678 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3287519 | 8.94579 | 72152.694 | 92.07 |
| ^1A2 | 2 | 0.3301572 | 8.98404 | 72461.136 | 92.28 |
| ^1A2 | 3 | 0.4098466 | 11.15249 | 89950.931 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3259829 | 8.87045 | 71544.970 | 97.47 |
| ^3A2 | 2 | 0.3298377 | 8.97534 | 72391.016 | 97.34 |
| ^3A2 | 3 | 0.4085166 | 11.11630 | 89659.039 | 97.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9800963060
2 ^1A1 -106.9220171900
3 ^1A1 -106.9082343221
1 ^3A1 -106.9815310378
2 ^3A1 -106.9302024075
3 ^3A1 -106.9247846919
1 ^1B1 -106.9864500805
2 ^1B1 -106.9137287879
3 ^1B1 -106.9039599033
1 ^3B1 -106.9883708244
2 ^3B1 -106.9155165297
3 ^3B1 -106.9070564531
1 ^1B2 -106.9864500805
2 ^1B2 -106.9137287879
3 ^1B2 -106.9039599033
1 ^3B2 -106.9883708244
2 ^3B2 -106.9155165297
3 ^3B2 -106.9070564531
1 ^1A2 -106.9220148272
2 ^1A2 -106.9206094632
3 ^1A2 -106.8409200918
1 ^3A2 -106.9247838225
2 ^3A2 -106.9209289557
3 ^3A2 -106.8422500520
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5925.917 720.567
Date and time (Linux) : Wed Oct 9 17:25:04 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 38 minutes 48 seconds
Total wall time used in DALTON: 12 minutes 1 second
Date and time (Linux) : Wed Oct 9 17:25:04 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink