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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:48:12 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:12 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.816282431 1.78D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.971435
@ MULPOP Li 0.82; F -0.82;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.914918056 7.97D-01 -9.86D-02 4 1 1 0
Virial theorem: -V/T = 2.008006
@ MULPOP Li 0.36; F -0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.936062243 1.13D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.994902
@ MULPOP Li 0.40; F -0.40;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.937530900 2.44D-02 -1.47D-03 4 1 1 0
Virial theorem: -V/T = 1.995842
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 5 -106.937662991 5.89D-03 -1.32D-04 4 1 1 0
Virial theorem: -V/T = 1.995823
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 6 -106.937671906 1.23D-03 -8.91D-06 4 1 1 0
Virial theorem: -V/T = 1.995843
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 7 -106.937672241 1.87D-04 -3.36D-07 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 8 -106.937672246 2.18D-05 -4.69D-09 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 9 -106.937672246 4.18D-06 -6.47D-11 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 10 -106.937672246 4.56D-07 -1.36D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.937672245927 4.56D-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 -26.12629255 -2.40088691 -1.41017178 -0.53016029 0.00480340
0.06128148 0.11187142 0.19119501 0.23535680 0.30776590
0.38750290 0.56931575 0.74029049 0.75390159 0.77241957
0.98164892 1.15668574 1.30790007 1.56720931 2.17439567
2.55948353 3.32249059 3.95902708 4.62540678
2 B1 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
9.46978118
3 B2 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
9.46978118
4 A2 0.23535680 0.74029049 0.77241957 2.55948353 7.51527720
9.11369790
E(LUMO) : 0.00480340 au (symmetry 1)
- E(HOMO) : -0.51268600 au (symmetry 3)
------------------------------------------
gap : 0.51748940 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.567 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.937672245927
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.187672245927
@ Final gradient norm: 0.000000456408
Date and time (Linux) : Wed Oct 9 16:48:12 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9818 -0.1069 0.0429 -0.0298 -0.0049 -0.0510
2 Li :s 0.0009 -0.0081 0.3273 -0.6739 0.2409 0.2024 -0.8531
3 Li :s 0.0027 -0.0258 -0.0321 0.1052 -0.4784 -0.1920 -1.0303
4 Li :s -0.0003 0.0016 -0.1577 0.3339 1.1674 0.6662 2.8039
5 Li :pz 0.0048 -0.1354 0.4487 -1.1726 -0.1932 0.3680 0.7615
6 Li :pz -0.0026 0.0728 -0.2317 0.6632 0.0157 -1.0070 0.3807
7 Li :pz -0.0018 0.0516 -0.1722 0.4478 -0.3879 1.1516 -0.7360
8 Li :dxx -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
9 Li :dyy -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
10 Li :dzz 0.0002 -0.0055 0.0189 -0.0563 0.0278 0.0444 0.1070
11 Li :dxx -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
12 Li :dyy -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
13 Li :dzz -0.0002 0.0050 -0.0186 0.0677 -0.0471 -0.1504 -0.4606
14 Li :fxxz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
15 Li :fyyz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
16 Li :fzzz 0.0002 0.0004 0.0019 -0.0019 -0.0009 0.0295 -0.0175
17 F :s 0.9946 -0.0018 -0.0086 -0.0020 -0.0001 0.0049 0.0061
18 F :s -0.0181 0.0754 0.9389 0.0491 -0.0268 -0.0382 0.0128
19 F :s 0.0070 -0.0048 0.0132 -0.0287 0.0035 -0.0065 0.0014
20 F :s -0.0026 0.0335 -0.1171 0.3589 -0.0504 -0.0920 -0.1474
21 F :pz -0.0005 -0.0429 -0.0326 0.9407 0.0033 -0.0195 -0.0155
22 F :pz -0.0000 -0.0014 -0.0271 0.0220 -0.0034 -0.0269 -0.0114
23 F :pz 0.0009 -0.0023 0.0259 -0.0364 0.0093 0.0611 0.1044
27 F :dxx 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
28 F :dyy 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
29 F :dzz 0.0029 0.0007 0.0168 -0.0318 0.0018 -0.0039 0.0006
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0859 0.0000 0.0562 0.1206 0.1732 0.0000 0.0164
2 Li :s 0.7946 0.0000 0.0285 -0.3879 0.3680 0.0000 0.1108
3 Li :s 0.4715 -0.0000 0.1485 -0.0191 -0.7076 -0.0000 -0.3872
4 Li :s -1.5212 -0.0000 0.3663 -1.7231 -1.0862 -0.0000 -0.2640
5 Li :pz -0.9214 -0.0000 1.6815 0.7819 -2.4396 -0.0000 0.3061
6 Li :pz 1.9643 0.0000 -2.6184 -1.2014 2.7165 0.0000 0.4699
7 Li :pz -0.3941 0.0000 -0.0189 -0.0274 0.4955 0.0000 -0.3019
8 Li :dxx -0.0862 0.1253 -0.1510 -0.1054 -0.3667 -0.5885 0.1486
9 Li :dyy -0.0862 -0.1253 -0.1510 -0.1054 -0.3667 0.5885 0.1486
10 Li :dzz -0.0408 -0.0000 0.1644 -0.4142 0.0451 -0.0000 -0.2322
11 Li :dxx 0.4048 -0.5841 0.1536 0.6324 0.5669 0.3777 -0.0280
12 Li :dyy 0.4048 0.5841 0.1536 0.6324 0.5669 -0.3777 -0.0280
13 Li :dzz -0.2144 -0.0000 -0.8289 0.8981 0.0816 0.0000 0.4170
14 Li :fxxz -0.0836 0.0220 0.0591 0.1148 -0.2189 0.2970 -0.4915
15 Li :fyyz -0.0836 -0.0220 0.0591 0.1148 -0.2189 -0.2970 -0.4915
16 Li :fzzz -0.0932 -0.0000 0.0941 0.0891 -0.2807 -0.0000 0.1907
17 F :s -0.0071 -0.0000 0.0304 -0.0161 -0.0146 -0.0000 0.0041
18 F :s -0.1184 -0.0000 0.2699 -0.1206 0.1476 -0.0000 0.0717
19 F :s -0.0483 -0.0000 -0.1070 -0.0024 -0.1034 -0.0000 -0.0813
20 F :s 0.3644 0.0000 0.4004 0.3581 1.3041 0.0000 -0.0296
21 F :pz 0.0309 0.0000 0.1953 -0.0176 -0.2336 0.0000 -0.1483
22 F :pz 0.0803 -0.0000 -0.1410 0.0391 0.1555 -0.0000 0.0755
23 F :pz -0.0132 -0.0000 0.3877 -0.3048 -0.1319 -0.0000 -0.3389
24 F :dxx -0.0040 -0.0001 -0.0131 0.0018 -0.0087 0.0015 -0.0081
25 F :dyy -0.0040 0.0001 -0.0131 0.0018 -0.0087 -0.0015 -0.0081
26 F :dzz -0.0033 0.0000 -0.0115 0.0002 -0.0049 0.0000 -0.0064
27 F :dxx -0.0324 -0.0059 -0.0744 -0.0080 -0.0833 -0.0073 -0.0707
28 F :dyy -0.0324 0.0059 -0.0744 -0.0080 -0.0833 0.0073 -0.0707
29 F :dzz -0.0475 -0.0000 -0.0824 0.0031 -0.0919 -0.0000 -0.0476
32 F :fzzz -0.0051 -0.0000 0.0098 -0.0023 -0.0112 0.0000 -0.0041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
2 Li :px 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
3 Li :px 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
4 Li :dxz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 0.0000
5 Li :dxz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 -0.0000
6 Li :fxxx 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
7 Li :fxyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
8 Li :fxzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
9 F :px -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
10 F :px -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
11 F :px -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
13 F :dxz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 -0.0000
14 F :fxxx 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
15 F :fxyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
16 F :fxzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.3884 -6.0512 -2.8639 -4.0569
2 Li :px 0.0172 2.3935 1.5944 2.1210
3 Li :px -1.2737 2.5471 1.0817 1.5578
4 Li :dxz -1.3556 -1.3704 -1.1055 -1.1117
5 Li :dxz 0.2983 0.2716 -0.4047 0.1516
6 Li :fxxx -0.2446 0.3709 0.0050 0.0998
7 Li :fxyy -0.2446 0.3709 0.0050 0.0998
8 Li :fxzz -0.9357 -0.4018 -0.6940 -0.3326
9 F :px 0.2200 0.3000 -0.1570 -0.2955
10 F :px 0.0250 0.0519 -1.6323 0.1124
11 F :px 1.0986 1.1494 3.3002 1.5734
12 F :dxz 0.0085 0.0189 0.0109 0.0029
13 F :dxz -0.0589 -0.0182 0.0547 -1.1380
14 F :fxxx -0.0035 -0.0050 0.1079 -0.0166
15 F :fxyy -0.0035 -0.0050 0.1079 -0.0166
16 F :fxzz -0.0021 -0.0047 0.1078 -0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
2 Li :py 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
3 Li :py 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
4 Li :dyz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 -0.0000
5 Li :dyz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 0.0000
6 Li :fxxy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
7 Li :fyyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
8 Li :fyzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
9 F :py -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
10 F :py -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
11 F :py -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
13 F :dyz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 0.0000
14 F :fxxy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
15 F :fyyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
16 F :fyzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.3884 -6.0512 -2.8639 -4.0569
2 Li :py 0.0172 2.3935 1.5944 2.1210
3 Li :py -1.2737 2.5471 1.0817 1.5578
4 Li :dyz -1.3556 -1.3704 -1.1055 -1.1117
5 Li :dyz 0.2983 0.2716 -0.4047 0.1516
6 Li :fxxy -0.2446 0.3709 0.0050 0.0998
7 Li :fyyy -0.2446 0.3709 0.0050 0.0998
8 Li :fyzz -0.9357 -0.4018 -0.6940 -0.3326
9 F :py 0.2200 0.3000 -0.1570 -0.2955
10 F :py 0.0250 0.0519 -1.6323 0.1124
11 F :py 1.0986 1.1494 3.3002 1.5734
12 F :dyz 0.0085 0.0189 0.0109 0.0029
13 F :dyz -0.0589 -0.0182 0.0547 -1.1380
14 F :fxxy -0.0035 -0.0050 0.1079 -0.0166
15 F :fyyy -0.0035 -0.0050 0.1079 -0.0166
16 F :fyzz -0.0021 -0.0047 0.1078 -0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2506 -1.1771 0.8506 -0.2510 0.0583 0.0908
2 Li :dxy 1.1682 0.7553 -0.4944 0.0798 -0.0353 -0.0267
3 Li :fxyz -0.0440 0.5940 0.8052 -0.2897 0.0264 0.1078
4 F :dxy 0.0002 0.0030 0.0137 -0.0088 -0.0282 1.1689
5 F :dxy 0.0119 -0.0146 0.0014 1.0614 0.0024 -0.6294
6 F :fxyz -0.0010 0.0013 0.0008 -0.0024 1.0008 0.0301
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:12 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2475115524276248
Iter. 1: Coupled cluster CC2 energy : -107.2473659844568203
Iter. 2: Coupled cluster CC2 energy : -107.2503571250653351
Iter. 3: Coupled cluster CC2 energy : -107.2513108290933985
Iter. 4: Coupled cluster CC2 energy : -107.2511731322444604
Iter. 5: Coupled cluster CC2 energy : -107.2511585110460715
Iter. 6: Coupled cluster CC2 energy : -107.2511778663170077
Iter. 7: Coupled cluster CC2 energy : -107.2511794027891199
Iter. 8: Coupled cluster CC2 energy : -107.2511786311197426
Iter. 9: Coupled cluster CC2 energy : -107.2511786116938879
Iter. 10: Coupled cluster CC2 energy : -107.2511785800599569
Iter. 11: Coupled cluster CC2 energy : -107.2511785707627610
CC2 energy converged to within 0.10D-07 is -107.251178570763
Final 2-norm of the CC vector function: 1.60839836D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total MP2 energy: -107.2475115524
Total CC2 energy: -107.2511785708
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2388899484 6.5005261706
2 0.3192496944 8.6872260930
3 0.3211328339 8.7384689249
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.012288622332932
@@ 1 2 -106.931928876370293
@@ 1 3 -106.930045736892595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5312 %
Double Excitation Contribution : 7.4688 %
||T1||/||T2|| : 3.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.847838 |
| 1 1 | 2 4 | 86 | | 0.301742 |
| 1 1 | 3 4 | 87 | | -0.266238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.060158 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063152 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.068353 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059246 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063152 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.068353 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1220 %
Double Excitation Contribution : 6.8780 %
||T1||/||T2|| : 3.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.605141 |
| 2 2 | 2 1 | 114 | | -0.291011 |
| 3 3 | 1 1 | 128 | | -0.605141 |
| 3 3 | 2 1 | 129 | | 0.291011 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063299 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.059665 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063299 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.059665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6164 %
Double Excitation Contribution : 7.3836 %
||T1||/||T2|| : 3.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.241053 |
| 1 1 | 2 4 | 86 | | -0.819031 |
| 1 1 | 3 4 | 87 | | -0.309421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.066478 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.055064 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.070210 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.055064 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.070210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054345
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381318875 6.4798982847
2 0.3128637055 8.5134544958
3 0.3173201642 8.6347209063
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.013046683214611
@@ 1 2 -106.938314865258363
@@ 1 3 -106.933858406538135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9891 %
Double Excitation Contribution (+/-): 1.0981 % / 1.9127 %
||T1||/||T2|| : 5.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.863008 |
| 1 1 | 2 4 | 86 | | 0.315749 |
| 1 1 | 3 4 | 87 | | -0.269999 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.034737 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.034737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6899 %
Double Excitation Contribution (+/-): 0.9323 % / 1.3778 %
||T1||/||T2|| : 6.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.586989 |
| 2 2 | 2 1 | 114 | | -0.322344 |
| 3 3 | 1 1 | 128 | | 0.586989 |
| 3 3 | 2 1 | 129 | | -0.322344 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006865 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006793 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007194 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.007350 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009899 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007888 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.006128 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006778 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007528 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.016795 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.017426 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007668 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006951 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012480 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.012797 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006381 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006560 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006177 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010532 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011104 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006155 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.007658 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.008447 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009574 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010399 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.011577 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012086 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006219 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006447 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006865 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006793 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007194 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007350 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009899 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007888 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.006128 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006778 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007528 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.016795 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017426 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007668 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006951 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012480 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012797 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006381 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006560 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006177 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010532 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011104 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006155 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007658 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008447 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009574 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010399 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.011577 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012086 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006219 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006447 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016383 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025624 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019936 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010416 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014223 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020541 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009881 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009304 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008185 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010192 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024991 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024330 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014170 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.022935 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022239 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017363 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017191 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008507 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009378 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010823 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.012312 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.016034 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017985 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024330 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014170 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018338 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011231 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008534 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010629 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007985 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007080 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007067 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008821 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022935 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022239 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011231 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008534 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017363 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017191 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010629 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007985 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008507 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009378 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010823 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012312 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007080 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.016034 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017985 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007067 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008821 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016383 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025624 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019936 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010416 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014223 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020541 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009881 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009304 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008185 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010192 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006226 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006750 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006750 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006226 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006750 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.006080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.7221 % / 1.7352 %
||T1||/||T2|| : 6.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.609662 |
| 2 2 | 2 1 | 114 | | 0.308905 |
| 3 3 | 1 1 | 128 | | 0.609662 |
| 3 3 | 2 1 | 129 | | -0.308905 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006282 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007263 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.007049 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007568 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.007662 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010349 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007184 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.007560 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.017255 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.018798 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006768 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007414 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012835 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013467 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.006456 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006464 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.011062 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011576 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.008101 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008771 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009961 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010856 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012050 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.012620 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006282 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007263 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.007049 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007568 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007662 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010349 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007184 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007560 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.017255 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018798 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006768 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007414 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012835 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013467 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006456 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006464 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.011062 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011576 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.008101 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008771 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009961 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010856 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012050 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012620 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.017704 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027223 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.021052 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010888 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014839 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021422 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009955 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009285 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007983 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009833 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028524 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014271 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.027384 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022117 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025864 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016899 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019610 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009454 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009395 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.011971 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012213 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.017534 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018026 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014271 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.027384 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.019762 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008068 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011678 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007595 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.011278 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006586 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007960 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.007351 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022117 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.025864 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008068 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011678 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.016899 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019610 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007595 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.011278 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009454 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009395 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011971 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012213 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006586 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017534 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018026 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007960 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007351 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.017704 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027223 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021052 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010888 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014839 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021422 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009955 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009285 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007983 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009833 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006471 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007011 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006832 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006471 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006832 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2510388566 6.8311147774
2 0.3086220551 8.3980333168
3 0.3331368192 9.0651139820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.000139714205517
@@ 2 2 -106.942556515671313
@@ 2 3 -106.918041751554810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6996 %
Double Excitation Contribution : 7.3004 %
||T1||/||T2|| : 3.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.847919 |
| 1 2 | 2 1 | 62 | | 0.308998 |
| 1 2 | 3 1 | 63 | | -0.256332 |
| 1 2 | 4 1 | 64 | | 0.192955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061719 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065865 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.057110 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074211 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076131 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.066928 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5633 %
Double Excitation Contribution : 7.4367 %
||T1||/||T2|| : 3.5280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.856569 |
| 2 1 | 2 4 | 47 | | -0.405165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064356 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.073793 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.056450 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061977 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072452 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.055669 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.063720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9060 %
Double Excitation Contribution : 7.0940 %
||T1||/||T2|| : 3.6189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.254872 |
| 1 2 | 2 1 | 62 | | 0.827554 |
| 1 2 | 3 1 | 63 | | 0.320967 |
| 1 2 | 4 1 | 64 | | 0.197295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.053842 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063314 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.081457 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.055241 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058973 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054674 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.068757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053269
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2502094951 6.8085467030
2 0.3074944943 8.3673508279
3 0.3308728121 9.0035072141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.000969075706280
@@ 2 2 -106.943684076423253
@@ 2 3 -106.920305758683085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4061 %
Double Excitation Contribution (+/-): 0.8141 % / 1.7798 %
||T1||/||T2|| : 6.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.861117 |
| 1 2 | 2 1 | 62 | | 0.329232 |
| 1 2 | 3 1 | 63 | | -0.255981 |
| 1 2 | 4 1 | 64 | | 0.211528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033386 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033540 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0909 %
Double Excitation Contribution (+/-): 1.0281 % / 1.8810 %
||T1||/||T2|| : 5.7772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.869063 |
| 2 1 | 2 4 | 47 | | -0.425265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036979 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.8186 % / 1.7816 %
||T1||/||T2|| : 6.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.283819 |
| 1 2 | 2 1 | 62 | | 0.828975 |
| 1 2 | 3 1 | 63 | | 0.327718 |
| 1 2 | 4 1 | 64 | | 0.219268 |
| 1 2 | 6 1 | 66 | | -0.203221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037592 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2510388566 6.8311147774
2 0.3086220551 8.3980333168
3 0.3331368192 9.0651139820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.000139714205517
@@ 3 2 -106.942556515671313
@@ 3 3 -106.918041751554810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6996 %
Double Excitation Contribution : 7.3004 %
||T1||/||T2|| : 3.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.847919 |
| 1 3 | 2 1 | 68 | | 0.308998 |
| 1 3 | 3 1 | 69 | | -0.256332 |
| 1 3 | 4 1 | 70 | | 0.192955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074211 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076131 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.066928 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.057043 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061719 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065865 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.057110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5633 %
Double Excitation Contribution : 7.4367 %
||T1||/||T2|| : 3.5280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.856569 |
| 3 1 | 2 4 | 47 | | -0.405165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061977 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072452 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.055669 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064356 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.073793 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.056450 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.063720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9060 %
Double Excitation Contribution : 7.0940 %
||T1||/||T2|| : 3.6189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.254872 |
| 1 3 | 2 1 | 68 | | 0.827554 |
| 1 3 | 3 1 | 69 | | 0.320967 |
| 1 3 | 4 1 | 70 | | 0.197295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.053842 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054674 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.068757 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063314 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.081457 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.055241 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053269
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2502094951 6.8085467030
2 0.3074944943 8.3673508279
3 0.3308728121 9.0035072141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.000969075706280
@@ 3 2 -106.943684076423253
@@ 3 3 -106.920305758683085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4061 %
Double Excitation Contribution (+/-): 0.8141 % / 1.7798 %
||T1||/||T2|| : 6.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.861117 |
| 1 3 | 2 1 | 68 | | 0.329232 |
| 1 3 | 3 1 | 69 | | -0.255981 |
| 1 3 | 4 1 | 70 | | 0.211528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033540 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037986 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0909 %
Double Excitation Contribution (+/-): 1.0281 % / 1.8810 %
||T1||/||T2|| : 5.7772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.869063 |
| 3 1 | 2 4 | 47 | | -0.425265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036669 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3999 %
Double Excitation Contribution (+/-): 0.8186 % / 1.7816 %
||T1||/||T2|| : 6.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.283819 |
| 1 3 | 2 1 | 68 | | 0.828975 |
| 1 3 | 3 1 | 69 | | 0.327718 |
| 1 3 | 4 1 | 70 | | 0.219268 |
| 1 3 | 6 1 | 72 | | -0.203221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034286 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032250
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3192495091 8.6872210499
2 0.3204876855 8.7209135449
3 0.3967180257 10.7952466209
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.931929061702874
@@ 4 2 -106.930690885255501
@@ 4 3 -106.854460545042514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7932 %
Double Excitation Contribution : 7.2068 %
||T1||/||T2|| : 3.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.604054 |
| 2 3 | 2 1 | 41 | | -0.290489 |
| 3 2 | 1 1 | 25 | | 0.604088 |
| 3 2 | 2 1 | 26 | | -0.290506 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.056686 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.056684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0241 %
Double Excitation Contribution : 6.9759 %
||T1||/||T2|| : 3.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.606405 |
| 2 3 | 2 1 | 41 | | -0.287892 |
| 3 2 | 1 1 | 25 | | -0.606389 |
| 3 2 | 2 1 | 26 | | 0.287883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.056481 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.056483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6795 %
Double Excitation Contribution : 7.3205 %
||T1||/||T2|| : 3.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.296665 |
| 2 3 | 2 1 | 41 | | 0.592321 |
| 3 2 | 1 1 | 25 | | 0.296633 |
| 3 2 | 2 1 | 26 | | 0.592262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012508 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012509 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013627 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013142 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013143 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013629 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010892 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019569 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023851 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.032136 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.021198 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011624 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.014370 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022862 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.019830 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.012077 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.010967 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.014571 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.034203 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.026214 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025541 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045733 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045854 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.039773 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017626 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025116 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.034331 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012206 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011713 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011768 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011801 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.021995 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.013896 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.011367 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012098 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012751 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011629 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.014375 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022865 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013787 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014575 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.024900 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025540 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045738 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045861 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.039779 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017628 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025118 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.034334 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017447 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020277 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.028597 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.017827 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.012459 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020340 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.011372 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.023134 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.015263 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.020162 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.024898 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017452 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020281 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.028596 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.017828 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.019831 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.012078 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028827 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050539 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.052198 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.044213 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019161 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.028595 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039247 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.021995 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.013893 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.011363 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012097 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012752 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013786 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014574 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028827 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050533 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.052189 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.044206 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019159 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.028592 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039244 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010889 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.012463 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020343 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019574 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023855 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032136 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.021198 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.010968 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.014573 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.034209 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.026218 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.011373 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.023136 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.015264 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.020163 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011769 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011803 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012206 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.010823
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3173221812 8.6347757915
2 0.3201646655 8.7121237240
3 0.3951840486 10.7535049794
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.933856389541901
@@ 4 2 -106.931013905239325
@@ 4 3 -106.855994522187899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.7221 % / 1.7353 %
||T1||/||T2|| : 6.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.609623 |
| 2 3 | 2 1 | 41 | | -0.308850 |
| 3 2 | 1 1 | 25 | | 0.609732 |
| 3 2 | 2 1 | 26 | | -0.308907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006470 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006469 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006831 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007010 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007008 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006830 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006284 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007265 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007050 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007569 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007662 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010349 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015150 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023928 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028154 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021687 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010524 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014472 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021009 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006768 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007414 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006456 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009436 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008067 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010096 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007596 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009842 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006586 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006524 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007959 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007958 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007183 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007559 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017251 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018794 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012834 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013466 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006465 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011063 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011577 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008102 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008772 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009961 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010857 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012049 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012620 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010522 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014469 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021006 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014271 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009434 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010093 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009839 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006523 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007957 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013398 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014273 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021166 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022115 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024929 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016900 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018976 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009457 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009765 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011974 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012588 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.017538 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018447 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006283 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007264 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013396 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021163 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024925 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.018972 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010324 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011534 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010718 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007392 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009225 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007184 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007560 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017255 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.018798 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012837 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013469 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006466 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011065 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011579 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008104 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008773 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009963 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010859 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.012051 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012622 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010326 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011537 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010721 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007393 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009226 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007049 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007568 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007661 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010347 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009764 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012586 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018444 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015147 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023925 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028149 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.021682 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006766 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007412 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006455 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022111 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008064 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009455 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011972 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006585 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016897 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007594 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017535 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4124 %
Double Excitation Contribution (+/-): 0.7537 % / 1.8339 %
||T1||/||T2|| : 6.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.619757 |
| 2 3 | 2 1 | 41 | | -0.295860 |
| 3 2 | 1 1 | 25 | | -0.619602 |
| 3 2 | 2 1 | 26 | | 0.295790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006585 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006587 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006958 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006958 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006960 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006960 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007406 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007182 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007713 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.007805 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010545 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.017574 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025341 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029012 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.022301 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010743 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014770 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021433 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006483 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007122 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009663 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008126 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009784 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007781 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009700 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006602 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007757 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007515 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007345 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007721 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017627 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019206 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013101 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013738 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006602 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011275 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011802 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008274 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008960 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010166 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011078 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012280 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012862 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010746 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014774 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021438 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015053 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009664 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009787 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009703 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007516 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014000 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015049 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021882 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023075 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.025553 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017550 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.019353 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009838 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009919 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012318 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012729 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.017970 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.018728 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007408 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014003 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021886 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025559 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019358 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008112 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011339 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011498 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010646 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007169 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008884 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007343 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007720 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017622 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019201 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013097 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013734 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006600 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011272 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011799 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008272 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008957 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010164 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011076 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.012278 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012859 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008112 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011337 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011495 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010644 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007168 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007183 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007715 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007807 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010548 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009921 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012732 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018733 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017578 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025346 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029019 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022307 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006485 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007124 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023081 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008128 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009841 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012321 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006603 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017555 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007783 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017974 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.006434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3338 %
Double Excitation Contribution (+/-): 0.8235 % / 1.8427 %
||T1||/||T2|| : 6.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.320171 |
| 2 3 | 2 1 | 41 | | 0.595781 |
| 3 2 | 1 1 | 25 | | 0.320086 |
| 3 2 | 2 1 | 26 | | 0.595619 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006591 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006837 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006839 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006593 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009299 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015222 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017315 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012022 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007719 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012269 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.007362 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009937 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006593 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.007259 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.015724 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017123 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012277 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013113 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014423 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019272 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021189 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022918 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013795 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018879 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008897 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008899 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.012166 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012677 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.016417 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017253 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010923 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011825 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007230 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007521 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006548 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006902 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007722 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012272 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006910 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | 0.006821 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.007297 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.011904 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012478 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023787 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014423 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019276 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022926 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018887 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008901 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012680 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017256 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008165 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023783 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013318 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014317 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015408 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011202 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010222 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006689 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009914 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010910 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010996 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011572 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.007016 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007653 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.009248 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010103 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.011902 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012476 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008169 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013322 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015412 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010224 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.007363 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009939 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016078 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021697 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026110 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021118 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009670 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014425 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019732 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010920 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011823 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007228 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007520 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006546 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006900 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006909 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | 0.006820 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.007296 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016079 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021692 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026100 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021109 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009668 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014421 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019728 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006691 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010914 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009304 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015227 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017319 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012024 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006595 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007261 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.015730 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017129 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012281 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013118 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010998 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011574 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.007017 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007654 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.009249 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010105 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014321 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021196 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008900 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.012168 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011204 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013801 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009917 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.016420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.006531
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2511785707627610
Iter. 1: Coupled cluster CCSD energy : -107.2437976171199665
Iter. 2: Coupled cluster CCSD energy : -107.2469411432904991
Iter. 3: Coupled cluster CCSD energy : -107.2484523475178975
Iter. 4: Coupled cluster CCSD energy : -107.2483405774317760
Iter. 5: Coupled cluster CCSD energy : -107.2483097454874041
Iter. 6: Coupled cluster CCSD energy : -107.2483007509100048
Iter. 7: Coupled cluster CCSD energy : -107.2482945105384289
Iter. 8: Coupled cluster CCSD energy : -107.2482917951305836
Iter. 9: Coupled cluster CCSD energy : -107.2482918782253591
Iter. 10: Coupled cluster CCSD energy : -107.2482918884237080
Iter. 11: Coupled cluster CCSD energy : -107.2482919030248922
Iter. 12: Coupled cluster CCSD energy : -107.2482919047169077
CCSD energy converged to within 0.10D-07 is -107.248291904717
Final 2-norm of the CC vector function: 5.37446829D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2511785708
Total CCSD energy: -107.2482919047
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778681113 7.5611759354
2 0.3467116240 9.4345032117
3 0.3596449302 9.7864363756
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.970423793448077
@@ 1 2 -106.901580280681344
@@ 1 3 -106.888646974489419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4424 %
Double Excitation Contribution : 4.5576 %
||T1||/||T2|| : 4.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.835849 |
| 1 1 | 2 4 | 86 | | 0.338978 |
| 1 1 | 3 4 | 87 | | -0.275338 |
| 1 1 | 4 4 | 88 | | 0.219599 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.044594 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.044594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4672 %
Double Excitation Contribution : 4.5328 %
||T1||/||T2|| : 4.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.579576 |
| 2 2 | 2 1 | 114 | | -0.339258 |
| 3 3 | 1 1 | 128 | | -0.579576 |
| 3 3 | 2 1 | 129 | | 0.339258 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043708 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.043708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5063 %
Double Excitation Contribution : 4.4937 %
||T1||/||T2|| : 4.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.236856 |
| 1 1 | 2 4 | 86 | | -0.670973 |
| 1 1 | 3 4 | 87 | | -0.313461 |
| 1 1 | 6 4 | 90 | | 0.205395 |
| 2 2 | 1 1 | 113 | | 0.338600 |
| 3 3 | 1 1 | 128 | | 0.338600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 3 | 86 58 | 3713 | 0.008746 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | 5008 | -0.014571 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | 5209 | -0.010655 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | 3715 | 0.010923 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | 3717 | -0.015693 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | 3719 | -0.014811 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | 3724 | -0.019033 |
| 1 1 1 1 | 3 13 4 3 | 87 69 | 3810 | -0.008899 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | 3726 | -0.010114 |
| 1 1 1 1 | 2 16 4 3 | 86 72 | 3727 | -0.011311 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | 3730 | 0.011057 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.011408 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.009806 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.010399 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | -0.011432 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.009759 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.009516 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.009082 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.038326 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | 4272 | 0.025106 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | 4457 | 0.016017 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.026218 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | 4742 | -0.025328 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | 4839 | -0.024566 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | 4937 | 0.029521 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | 5036 | -0.010860 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | 5442 | 0.011246 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.018061 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | 4273 | 0.012329 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.013068 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | 4743 | -0.010864 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | 4840 | -0.011416 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | 4938 | 0.014429 |
| 1 1 1 1 | 6 6 4 4 | 90 90 | 4095 | 0.011722 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | 4746 | 0.010810 |
| 1 1 1 1 | 14 6 4 4 | 98 90 | 4843 | 0.008574 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | 7439 | -0.015654 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | 6397 | 0.009889 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.010917 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.012518 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.011715 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | 7225 | -0.009337 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.011808 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | 6414 | 0.013225 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.025811 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.037050 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.027931 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | 7107 | 0.020538 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | 7226 | 0.022727 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | 7346 | -0.036270 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | 7589 | -0.010206 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.012601 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | 6642 | 0.016630 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.013921 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | 7108 | 0.008934 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | 7227 | 0.011177 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | 7347 | -0.016396 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | 6416 | 0.008481 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | 6529 | -0.008754 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | 6418 | 0.008843 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | 6645 | -0.009625 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | 7350 | 0.012000 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | 6420 | -0.010406 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | 6424 | 0.009406 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | 6426 | 0.009366 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | 6427 | -0.010855 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | 9374 | -0.015654 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | 8197 | 0.009889 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.010917 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.012518 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.011715 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | 9130 | -0.009337 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.011808 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | 8214 | 0.013225 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.025811 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.037050 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.027931 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | 8997 | 0.020538 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | 9131 | 0.022727 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | 9266 | -0.036270 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | 9539 | -0.010206 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.012601 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | 8472 | 0.016630 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.013921 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | 8998 | 0.008934 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | 9132 | 0.011177 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | 9267 | -0.016396 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | 8216 | 0.008481 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | 8344 | -0.008754 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | 8218 | 0.008843 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | 8475 | -0.009625 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | 9270 | 0.012000 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | 8220 | -0.010406 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | 8224 | 0.009406 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | 8226 | 0.009366 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | 8227 | -0.010855 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.010940 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.022995 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.024465 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.020182 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.011179 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.015502 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022350 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.011543 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.010641 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.008805 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.017658 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | 0.018242 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.019156 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | 8628 | -0.015505 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | 9024 | -0.008713 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | 9158 | -0.011536 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | 9293 | 0.016955 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | 0.018242 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | 8370 | -0.012977 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | 8499 | 0.008522 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.019156 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | 8371 | 0.008522 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | 8244 | -0.015505 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | 8247 | -0.008713 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | 8248 | -0.011536 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | 8249 | 0.016955 |
| 3 3 3 3 | 1 1 1 1 | 128 128 | 8256 | -0.010940 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.022995 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.024465 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | 8643 | -0.020182 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | 9039 | -0.011179 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | 9173 | -0.015502 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.022350 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | 8514 | 0.011543 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | 8644 | 0.010641 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | 9309 | -0.008805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.008479
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2761332542 7.5139680742
2 0.3360959917 9.1456371622
3 0.3429049121 9.3309173105
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.972158650480736
@@ 1 2 -106.912195912994164
@@ 1 3 -106.905386992620862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.4888 % / 1.1492 %
||T1||/||T2|| : 7.7494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.839830 |
| 1 1 | 2 4 | 86 | | 0.353131 |
| 1 1 | 3 4 | 87 | | -0.276252 |
| 1 1 | 4 4 | 88 | | 0.234236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005951 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005925 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010389 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005995 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008913 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006243 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.006755 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006450 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.008737 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.009746 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011587 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.007500 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.006299 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007001 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005138 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.007333 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.019635 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.016754 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | -0.008452 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.017708 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.012179 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.014254 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | -0.019853 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.008219 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.007138 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.007682 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007105 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007122 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005411 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.006012 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.008152 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006031 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.005798 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.006558 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007311 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005626 |
| 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005358 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009724 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008911 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011003 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015161 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018686 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.018619 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.022479 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.016770 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.020433 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009184 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012094 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.013641 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.016508 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017336 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021185 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005619 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006405 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005361 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007683 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.007444 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.009588 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006230 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008310 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005280 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005393 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.006739 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007328 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009061 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.005303 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.006617 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005473 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006696 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.006513 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.007896 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005493 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.006396 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006295 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006172 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.005744 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005679 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009724 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008911 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011003 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015161 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018686 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.018619 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.022479 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.016770 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.020433 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009184 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012094 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.013641 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.016508 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017336 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021185 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005619 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006405 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005361 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007683 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.007444 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.009588 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006230 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008310 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005280 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005393 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.006739 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007328 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009061 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.005303 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.006617 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005473 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006696 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.006513 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.007896 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005493 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.006396 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006295 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006172 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.005744 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.005119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6879 %
Double Excitation Contribution (+/-): 0.4770 % / 0.8351 %
||T1||/||T2|| : 8.6727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549105 |
| 2 2 | 2 1 | 114 | | -0.372247 |
| 3 3 | 1 1 | 128 | | 0.549105 |
| 3 3 | 2 1 | 129 | | -0.372247 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005333 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.004724 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005710 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.004910 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007978 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005094 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | -0.004730 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.009350 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.010206 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.005953 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.005724 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.007582 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.008258 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005434 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.005796 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006880 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007743 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005182 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005561 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.005053 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006248 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006309 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007531 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.007777 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.008927 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005686 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006349 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005333 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004724 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005710 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.004910 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007978 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005094 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | -0.004730 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.009350 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010206 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005953 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005724 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.007582 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.008258 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.005434 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005796 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006880 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007743 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005182 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005561 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.005053 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006248 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006309 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007531 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.007777 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.008927 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005686 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006349 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008836 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016319 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013964 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008852 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.012424 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017915 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008204 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007867 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005587 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008617 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011174 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005003 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012593 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014469 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007048 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014416 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.012968 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011823 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.010862 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006085 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.006943 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.008102 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009360 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011489 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013642 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014469 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007048 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014412 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010623 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006450 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010322 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006178 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006356 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006586 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007127 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008324 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014416 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.012968 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010623 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006450 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007209 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | -0.004709 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.011823 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.010862 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010322 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006178 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | -0.004709 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006151 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006085 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.006943 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.008102 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009360 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006356 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006586 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011489 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013642 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007127 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008324 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008836 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016319 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013964 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008852 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.012424 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.017915 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008204 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007867 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005587 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008617 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011174 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005003 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006287 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006842 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004695 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006842 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004695 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006287 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006842 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004695 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006842 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.004582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.3195 % / 1.0933 %
||T1||/||T2|| : 8.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573404 |
| 2 2 | 2 1 | 114 | | 0.357901 |
| 3 3 | 1 1 | 128 | | 0.573404 |
| 3 3 | 2 1 | 129 | | -0.357901 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005759 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.004781 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006142 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005010 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008451 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005071 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.004999 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009434 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011106 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.005114 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006093 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007632 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008753 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.004894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.005791 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007093 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008163 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.004806 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005483 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005269 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006605 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006508 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007907 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007984 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.009370 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005294 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006189 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005759 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004781 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006142 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005010 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008451 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005071 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | -0.004999 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.009434 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011106 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005114 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006093 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.007632 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.008753 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.004894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005791 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007093 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008163 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.004806 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005483 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.005269 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006605 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006508 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007907 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.007984 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009370 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005294 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006189 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009709 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.017533 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014906 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.009345 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.013078 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018824 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008345 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007901 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.005500 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008459 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010859 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.015118 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.006723 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.017135 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.012065 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.017318 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.009881 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014383 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.006319 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.007517 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.008169 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.010268 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.011901 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.014521 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.006723 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.017135 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.016164 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.005649 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011831 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.005461 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.011489 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.005609 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.007258 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.006646 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008316 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.012065 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017318 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.005649 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011831 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.007502 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.004959 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.009881 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.014383 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.005461 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.011489 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.004959 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006481 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006319 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007517 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.008169 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.010268 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.005609 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007258 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011901 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014521 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006646 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008316 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009709 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.017533 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014906 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009345 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013078 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018824 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008345 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007901 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005500 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008459 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010859 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006581 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007152 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007039 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006581 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007039 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.004754
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809975675 7.6463327712
2 0.3456951286 9.4068429632
3 0.3632308354 9.8840138194
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.967294337222199
@@ 2 2 -106.902596776142161
@@ 2 3 -106.885061069301670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.840151 |
| 1 2 | 2 1 | 62 | | 0.338363 |
| 1 2 | 3 1 | 63 | | -0.264383 |
| 1 2 | 4 1 | 64 | | 0.221301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.044489 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047895 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.056866 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.051959 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.054747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5123 %
Double Excitation Contribution : 4.4877 %
||T1||/||T2|| : 4.6134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814953 |
| 2 1 | 2 4 | 47 | | -0.485126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.045866 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.044470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4785 %
Double Excitation Contribution : 4.5215 %
||T1||/||T2|| : 4.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.277123 |
| 1 2 | 2 1 | 62 | | 0.801396 |
| 1 2 | 3 1 | 63 | | 0.369709 |
| 1 2 | 4 1 | 64 | | 0.206570 |
| 1 2 | 6 1 | 66 | | -0.216552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.057293 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.043590 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.055055 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.044313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042528
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2779134293 7.5624091008
2 0.3433626138 9.3433720078
3 0.3598610844 9.7923182286
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.970378475454439
@@ 2 2 -106.904929290902842
@@ 2 3 -106.888430820362018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4708 %
Double Excitation Contribution (+/-): 0.3796 % / 1.1496 %
||T1||/||T2|| : 8.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.838510 |
| 1 2 | 2 1 | 62 | | 0.362805 |
| 1 2 | 3 1 | 63 | | -0.259939 |
| 1 2 | 4 1 | 64 | | 0.247825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.027641 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.024747 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.027068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.4426 % / 1.1032 %
||T1||/||T2|| : 7.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.812995 |
| 2 1 | 2 4 | 47 | | -0.504771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008772 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006424 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009467 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005849 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005851 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006420 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005866 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008714 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.013194 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014000 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.018381 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007231 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006775 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009469 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009546 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016894 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.017412 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022260 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.014152 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.018400 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009674 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012223 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.012187 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.014905 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.017461 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020834 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005449 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006040 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009131 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010553 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014956 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017375 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018908 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022238 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015477 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.018394 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009436 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012045 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.012137 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.014823 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017335 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020777 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005347 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006040 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005123 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005881 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006005 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006535 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.011328 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.010053 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010589 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.006620 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008032 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.011817 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009466 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005351 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005835 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009179 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009896 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011095 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005506 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | -0.006590 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.006521 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006035 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006640 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.005346 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.006919 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.019849 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010316 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.008301 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.012778 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.007815 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.012513 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005708 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007103 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008322 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.010108 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009802 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.011763 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005471 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006495 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009489 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011182 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.010784 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.013009 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.010506 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.012398 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005292 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006932 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008337 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009937 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009647 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.011783 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.015789 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | 0.008735 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.016436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5134 %
Double Excitation Contribution (+/-): 0.3682 % / 1.1184 %
||T1||/||T2|| : 8.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.318586 |
| 1 2 | 2 1 | 62 | | 0.784022 |
| 1 2 | 3 1 | 63 | | 0.376425 |
| 1 2 | 4 1 | 64 | | 0.229140 |
| 1 2 | 6 1 | 66 | | -0.243532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026077 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.026636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809975675 7.6463327712
2 0.3456951286 9.4068429632
3 0.3632308354 9.8840138194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.967294337222214
@@ 3 2 -106.902596776142161
@@ 3 3 -106.885061069301685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.840151 |
| 1 3 | 2 1 | 68 | | 0.338363 |
| 1 3 | 3 1 | 69 | | -0.264383 |
| 1 3 | 4 1 | 70 | | 0.221301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047895 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.056866 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.051959 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.054747 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.044489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5123 %
Double Excitation Contribution : 4.4877 %
||T1||/||T2|| : 4.6134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814953 |
| 3 1 | 2 4 | 47 | | -0.485126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.044470 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.045866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4785 %
Double Excitation Contribution : 4.5215 %
||T1||/||T2|| : 4.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.277123 |
| 1 3 | 2 1 | 68 | | 0.801396 |
| 1 3 | 3 1 | 69 | | 0.369709 |
| 1 3 | 4 1 | 70 | | 0.206570 |
| 1 3 | 6 1 | 72 | | -0.216552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.044313 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.057293 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.043590 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.055055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042528
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2779134293 7.5624091008
2 0.3433626138 9.3433720078
3 0.3598610844 9.7923182286
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.970378475454453
@@ 3 2 -106.904929290902842
@@ 3 3 -106.888430820362032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4708 %
Double Excitation Contribution (+/-): 0.3796 % / 1.1496 %
||T1||/||T2|| : 8.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.838510 |
| 1 3 | 2 1 | 68 | | 0.362805 |
| 1 3 | 3 1 | 69 | | -0.259939 |
| 1 3 | 4 1 | 70 | | 0.247825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.027641 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.024747 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.027068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4542 %
Double Excitation Contribution (+/-): 0.4426 % / 1.1032 %
||T1||/||T2|| : 7.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.812995 |
| 3 1 | 2 4 | 47 | | -0.504771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008772 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006424 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009466 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005851 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005849 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006420 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005866 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008714 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.013194 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014000 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.018381 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007231 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006775 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010553 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017375 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022238 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.018394 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012045 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.014823 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020777 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006040 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009469 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009546 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016894 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017412 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022260 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.014152 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.018400 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009674 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012223 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.012187 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.014905 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017461 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020834 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005449 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006040 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005123 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005881 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006005 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006535 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.011328 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.010053 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010589 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.006620 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008032 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.011817 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005835 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009179 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006495 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011182 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009467 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005351 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009896 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011095 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005506 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | -0.006590 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.006521 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006035 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006640 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.005346 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.006919 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.019849 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.015789 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | 0.008735 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.016436 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.013009 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.012398 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006932 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009937 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.011783 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010316 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.008301 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.012778 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.007815 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.012513 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005708 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007103 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008322 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.010108 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009802 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.011763 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005471 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009489 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.010784 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.010506 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009131 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014956 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.018908 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.015477 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005292 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008337 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009647 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009436 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.012137 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.017335 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5134 %
Double Excitation Contribution (+/-): 0.3682 % / 1.1184 %
||T1||/||T2|| : 8.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.318586 |
| 1 3 | 2 1 | 68 | | 0.784022 |
| 1 3 | 3 1 | 69 | | 0.376425 |
| 1 3 | 4 1 | 70 | | 0.229140 |
| 1 3 | 6 1 | 72 | | -0.243532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026077 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.026636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024385
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3467108675 9.4344826251
2 0.3480642967 9.4713113068
3 0.4282617201 11.6535942080
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.901581037225938
@@ 4 2 -106.900227608032594
@@ 4 3 -106.820030184619981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2935 %
Double Excitation Contribution : 4.7065 %
||T1||/||T2|| : 4.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.579043 |
| 2 3 | 2 1 | 41 | | -0.338951 |
| 3 2 | 1 1 | 25 | | 0.579043 |
| 3 2 | 2 1 | 26 | | -0.338951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013313 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013313 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014441 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014310 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014310 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014441 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008777 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011639 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012419 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017070 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010087 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020167 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032011 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.039827 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.033661 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018895 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.026790 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.038084 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009237 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009580 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.011376 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.010837 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012634 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018004 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018674 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018176 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013553 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015629 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.022358 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017596 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009189 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016410 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013358 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015951 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.018851 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018895 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.026790 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038084 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009237 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.011601 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012634 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018004 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.018674 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018176 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013553 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015629 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.009136 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017467 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026713 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.032532 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.026976 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015348 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.020615 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029379 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010283 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011601 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.009136 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008777 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011639 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017467 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026713 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.032532 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.026976 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009580 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013627 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020433 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022803 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021340 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010395 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016747 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020689 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.022358 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.017596 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.009189 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.016410 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.013358 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015951 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018851 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013627 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020433 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.022803 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021340 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010395 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016747 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020689 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012419 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017070 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.010087 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015348 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.020615 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029379 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020167 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032011 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.039827 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.033661 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.011376 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.010837 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.008678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5319 %
Double Excitation Contribution : 4.4681 %
||T1||/||T2|| : 4.6239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580996 |
| 2 3 | 2 1 | 41 | | -0.337474 |
| 3 2 | 1 1 | 25 | | -0.580997 |
| 3 2 | 2 1 | 26 | | 0.337474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013364 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013364 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014514 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014514 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008584 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008584 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014514 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008584 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014514 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008584 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008735 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011657 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012422 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017119 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010109 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.017254 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030333 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.039233 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.033157 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018847 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.026665 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.038039 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009218 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009529 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.011365 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.010796 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012160 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017310 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018294 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017748 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013538 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015702 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.022461 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017648 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009222 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016473 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013407 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016014 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.018921 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018847 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.026665 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038039 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009218 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.011584 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012160 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017310 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.018294 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017748 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013538 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015702 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.017254 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026487 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.032439 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.026925 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015390 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.020705 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029547 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010267 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011584 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008735 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011657 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017254 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026487 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.032439 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.026925 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009529 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017310 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.021413 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.020294 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010154 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016357 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020326 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022461 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.017648 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.009222 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.016473 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.013407 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016014 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018921 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017310 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021413 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020294 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010154 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.016357 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020326 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012422 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017119 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.010109 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015389 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.020705 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029547 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017254 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030333 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.039233 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.033157 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.011365 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.010796 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.008455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3954 %
Double Excitation Contribution : 4.6046 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.362159 |
| 2 3 | 2 1 | 41 | | 0.561490 |
| 3 2 | 1 1 | 25 | | 0.362143 |
| 3 2 | 2 1 | 26 | | 0.561465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012898 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012899 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008894 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009007 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014037 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013865 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009007 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013866 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008894 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014038 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011084 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012547 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017366 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.025363 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.019314 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012335 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015943 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.025165 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016441 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010212 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.020526 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.017543 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008843 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012814 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028655 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.030171 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.028327 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014216 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.021262 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027551 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012596 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.010013 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.012262 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.009398 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.008957 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012251 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011419 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.015461 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010596 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.009850 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010248 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.010896 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.011511 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012336 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015944 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025166 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011093 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012186 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.018985 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.012815 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028656 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.030172 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.028329 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014216 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.021263 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027552 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010751 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013140 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.020647 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.014358 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.009962 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011701 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019664 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016520 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011405 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.014918 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.018985 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010751 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013141 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.020648 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.014359 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016441 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010212 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.016291 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033130 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.037517 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.034205 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017746 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.026912 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.036038 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.015460 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.010596 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.009850 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010247 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.010896 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.011511 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011093 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012186 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.016290 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033129 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.037515 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.034203 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017745 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.026911 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.036037 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011085 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.009963 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011701 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019665 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012547 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017367 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.025364 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.019314 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.020527 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.017544 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016521 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011405 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.014919 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008844 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012252 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011419 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012597 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.010013 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.012262 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.009399 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.008957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.008583
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429029587 9.3308641560
2 0.3475273712 9.4567008200
3 0.4262731384 11.5994821469
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.905388946014313
@@ 4 2 -106.900764533560675
@@ 4 3 -106.822018766335546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.3195 % / 1.0933 %
||T1||/||T2|| : 8.3535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573402 |
| 2 3 | 2 1 | 41 | | -0.357901 |
| 3 2 | 1 1 | 25 | | 0.573401 |
| 3 2 | 2 1 | 26 | | -0.357902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006582 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006582 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007040 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007153 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007153 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007040 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005759 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.004781 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006142 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005010 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008451 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.004999 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008414 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014843 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019279 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016336 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009317 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.013218 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018845 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005071 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005115 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006094 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.004894 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005791 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007243 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005650 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008899 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005461 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008800 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005610 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006985 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006647 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008221 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009434 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011105 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007632 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008753 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007094 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008163 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005269 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006605 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006509 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007908 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007984 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.009369 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009317 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013218 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018845 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005294 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006189 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006722 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007243 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008899 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008800 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006985 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008221 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006704 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006722 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012001 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012066 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015571 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009881 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.012953 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006319 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007544 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008169 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010127 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011901 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014499 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.004807 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005483 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005294 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006189 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005759 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006704 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012001 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015571 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.012953 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005071 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008922 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011277 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010589 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005440 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008733 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010953 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.009434 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011105 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007632 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008753 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007094 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008163 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005269 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006605 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006509 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007908 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007984 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009369 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008922 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011277 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010589 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005440 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008733 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010953 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004781 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006142 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005010 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008451 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.004999 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007544 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010127 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014499 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008414 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014843 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019279 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016336 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005115 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006094 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.004894 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005791 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.004807 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005483 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012066 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005650 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006319 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008169 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005610 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009881 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005461 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011901 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.004754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5072 %
Double Excitation Contribution (+/-): 0.3337 % / 1.1591 %
||T1||/||T2|| : 8.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.588342 |
| 2 3 | 2 1 | 41 | | -0.344243 |
| 3 2 | 1 1 | 25 | | -0.588341 |
| 3 2 | 2 1 | 26 | | 0.344242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006778 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006778 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007261 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007261 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007261 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007261 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005913 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.004907 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006311 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005136 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008667 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005121 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010132 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016139 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020158 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017051 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009607 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.013638 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.019403 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005800 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.005541 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007259 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.005733 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008665 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005629 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008658 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005735 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006676 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006591 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007759 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009649 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011377 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007805 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008949 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007241 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008346 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005410 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006786 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006676 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008106 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008162 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.009583 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009607 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013638 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019403 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005057 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005915 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007229 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007259 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008665 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008658 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006676 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007759 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007000 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007229 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012464 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012772 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016075 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010440 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013321 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006698 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007732 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008574 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.010333 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012413 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014808 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005248 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005057 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005915 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005913 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007000 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012464 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016075 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013321 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006739 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010109 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011478 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010684 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005303 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008547 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010613 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009649 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011377 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007805 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008949 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007241 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008346 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005410 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006786 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006676 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008106 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008162 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009583 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006739 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010109 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011478 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010684 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005303 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008547 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010613 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004907 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006311 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005136 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008668 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005121 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007732 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010333 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014808 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010132 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016139 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020158 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017052 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005800 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005541 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005248 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012772 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005733 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006698 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008574 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005735 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010440 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005629 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012413 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.004887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1355 %
||T1||/||T2|| : 8.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.390152 |
| 2 3 | 2 1 | 41 | | 0.552311 |
| 3 2 | 1 1 | 25 | | 0.390159 |
| 3 2 | 2 1 | 26 | | 0.552322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006331 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006331 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006765 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006910 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006910 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006765 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005957 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005757 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010979 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013702 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011022 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006644 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008702 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013515 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008092 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | -0.005019 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008600 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010156 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007354 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008670 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008478 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010715 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011980 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014687 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007672 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012729 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005922 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006947 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008140 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.010239 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010962 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013518 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005118 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005118 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007117 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.008244 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.005059 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005709 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005302 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005448 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.005830 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005240 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006197 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006644 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008702 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013515 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005466 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005966 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.007965 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.009376 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013401 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008478 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010715 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.014687 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012729 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006947 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.010238 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013518 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013401 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009098 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009968 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011184 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008658 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008503 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005379 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005261 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006470 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008797 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010574 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007083 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008161 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.005625 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005975 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007359 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.007965 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.009376 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009098 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011184 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008503 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008091 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | -0.005019 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009690 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013559 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018323 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015794 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008706 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.013064 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017713 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.007117 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.008244 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005059 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005709 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005302 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005449 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.005830 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005240 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006197 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005466 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005966 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009691 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013559 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018323 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015794 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008706 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.013064 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017713 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005957 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005379 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006470 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010574 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005757 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010979 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.013702 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011022 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008600 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010155 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007354 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008670 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007083 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008160 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.005625 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005975 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007359 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009968 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011980 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005922 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005261 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008140 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008657 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007672 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008797 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010962 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005118 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.004901
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2482919047169077
Iter. 1: Coupled cluster CC3 energy : -107.2570924377628216
Iter. 2: Coupled cluster CC3 energy : -107.2565804711942690
Iter. 3: Coupled cluster CC3 energy : -107.2566843511318666
Iter. 4: Coupled cluster CC3 energy : -107.2567400750033215
Iter. 5: Coupled cluster CC3 energy : -107.2567439260557194
Iter. 6: Coupled cluster CC3 energy : -107.2567392891622120
Iter. 7: Coupled cluster CC3 energy : -107.2567396419261740
Iter. 8: Coupled cluster CC3 energy : -107.2567399656054050
Iter. 9: Coupled cluster CC3 energy : -107.2567398873132873
Iter. 10: Coupled cluster CC3 energy : -107.2567399089883651
Iter. 11: Coupled cluster CC3 energy : -107.2567399131197305
CC3 energy converged to within 0.10D-07 is -107.256739913120
Final 2-norm of the CC vector function: 3.07197011D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2482919047
Total CC3 energy: -107.2567399131
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.359645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2741862761 7.4609881047
2 0.3468101395 9.4371839550
3 0.3578286720 9.7370134752
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.982553636996428
@@ 1 2 -106.909929773578256
@@ 1 3 -106.898911241119066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4162 %
Double Excitation Contribution : 8.5838 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.819173 |
| 1 1 | 2 4 | 86 | | 0.325108 |
| 1 1 | 3 4 | 87 | | -0.277147 |
| 1 1 | 4 4 | 88 | | 0.211587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061325 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068229 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073812 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064425 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068229 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073812 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6873 %
Double Excitation Contribution : 7.3127 %
||T1||/||T2|| : 3.5602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.569534 |
| 2 2 | 2 1 | 114 | | -0.336409 |
| 3 3 | 1 1 | 128 | | -0.569534 |
| 3 3 | 2 1 | 129 | | 0.336409 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063651 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060046 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063651 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.060046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9783 %
Double Excitation Contribution : 8.0217 %
||T1||/||T2|| : 3.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.223437 |
| 1 1 | 2 4 | 86 | | -0.668141 |
| 1 1 | 3 4 | 87 | | -0.309065 |
| 1 1 | 6 4 | 90 | | 0.200150 |
| 2 2 | 1 1 | 113 | | 0.320987 |
| 3 3 | 1 1 | 128 | | 0.320987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057851 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.059834 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.059834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
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= 0.357829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274190 7.461102
2 0.346813 9.437265
3 0.357832 9.737096
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.898908198748458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4221 %
Double Excitation Contribution : 8.5779 %
||T1||/||T2|| : 3.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.819199 |
| 1 1 | 2 4 | 86 | | 0.325134 |
| 1 1 | 3 4 | 87 | | -0.277145 |
| 1 1 | 4 4 | 88 | | 0.211590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061296 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068188 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073778 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064398 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068188 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073778 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191230
Printed all double excitations greater than 0.058576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6911 %
Double Excitation Contribution : 7.3089 %
||T1||/||T2|| : 3.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.569565 |
| 2 2 | 2 1 | 114 | | -0.336385 |
| 3 3 | 1 1 | 128 | | -0.569565 |
| 3 3 | 2 1 | 129 | | 0.336385 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063623 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.060032 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063623 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9832 %
Double Excitation Contribution : 8.0168 %
||T1||/||T2|| : 3.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.223464 |
| 1 1 | 2 4 | 86 | | -0.668154 |
| 1 1 | 3 4 | 87 | | -0.309070 |
| 1 1 | 6 4 | 90 | | 0.200146 |
| 2 2 | 1 1 | 113 | | 0.321000 |
| 3 3 | 1 1 | 128 | | 0.321000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057827 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.059808 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.059808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.191816
Printed all double excitations greater than 0.056628
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= 0.346813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274207 7.461561
2 0.346810 9.437168
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.909930367004080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4583 %
Double Excitation Contribution : 8.5417 %
||T1||/||T2|| : 3.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.819371 |
| 1 1 | 2 4 | 86 | | 0.325187 |
| 1 1 | 3 4 | 87 | | -0.277189 |
| 1 1 | 4 4 | 88 | | 0.211628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.061125 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067906 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.073542 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064224 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067906 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.073542 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191268
Printed all double excitations greater than 0.058452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7112 %
Double Excitation Contribution : 7.2888 %
||T1||/||T2|| : 3.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.569670 |
| 2 2 | 2 1 | 114 | | -0.336358 |
| 3 3 | 1 1 | 128 | | -0.569670 |
| 3 3 | 2 1 | 129 | | 0.336358 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063468 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.059927 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063468 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.059927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.053996
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274342 7.465238
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274343 7.465246
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 -106.982397144458091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6795 %
Double Excitation Contribution : 8.3205 %
||T1||/||T2|| : 3.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.820219 |
| 1 1 | 2 4 | 86 | | 0.325924 |
| 1 1 | 3 4 | 87 | | -0.277212 |
| 1 1 | 4 4 | 88 | | 0.212217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.060052 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066166 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.072088 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.063125 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066166 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.072088 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.063125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057691
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.342905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2728729095 7.4252495811
2 0.3378790870 9.1941576519
3 0.3437607337 9.3542053999
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.983867003612190
@@ 1 2 -106.918860826154798
@@ 1 3 -106.912979179461928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution (+/-): 1.1904 % / 2.2252 %
||T1||/||T2|| : 5.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.834948 |
| 1 1 | 2 4 | 86 | | 0.341815 |
| 1 1 | 3 4 | 87 | | -0.281918 |
| 1 1 | 4 4 | 88 | | 0.227308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037490 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7534 %
Double Excitation Contribution (+/-): 0.9629 % / 1.2837 %
||T1||/||T2|| : 6.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549382 |
| 2 2 | 2 1 | 114 | | -0.368719 |
| 3 3 | 1 1 | 128 | | 0.549382 |
| 3 3 | 2 1 | 129 | | -0.368719 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006480 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006642 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008568 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006356 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006282 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006579 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015499 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016112 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009218 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011138 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011649 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007484 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007748 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008858 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009711 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006426 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006758 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006094 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007350 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007352 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008672 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008617 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009769 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006247 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006878 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006480 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006642 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008568 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006356 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006282 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006579 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015499 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016112 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009218 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011138 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011649 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007484 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007748 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008858 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009711 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006426 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006758 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006094 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007350 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007352 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008672 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008617 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009769 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006247 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006878 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013560 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023174 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019255 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010242 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014615 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019634 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011297 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010387 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006366 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010004 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012048 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024100 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025850 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012027 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023070 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020130 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018505 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016299 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007473 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008431 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010174 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011504 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012887 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025850 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012027 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023761 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015796 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009657 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014950 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008805 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007698 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007978 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007674 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009135 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023070 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020130 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015796 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009657 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009238 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018505 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016299 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014950 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008805 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007792 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007473 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008431 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010174 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011504 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007698 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007978 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012887 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015263 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007674 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009135 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013560 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023174 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019255 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010242 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014615 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019634 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011297 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010387 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006366 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010004 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012048 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006674 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007293 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007293 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006674 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007293 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.005995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution (+/-): 0.5783 % / 1.8484 %
||T1||/||T2|| : 6.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571026 |
| 2 2 | 2 1 | 114 | | 0.355745 |
| 3 3 | 1 1 | 128 | | 0.571026 |
| 3 3 | 2 1 | 129 | | -0.355745 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006977 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007137 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009048 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006444 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006794 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015721 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017495 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008124 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.009131 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011277 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012307 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007778 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009140 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010217 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006710 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006339 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007751 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007567 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009077 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008808 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010228 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006760 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006977 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007137 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009048 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006444 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006794 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015721 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017495 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008124 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.009131 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011277 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012307 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007778 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009140 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010217 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006710 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007751 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007567 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009077 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008808 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010228 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006760 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014783 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024786 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.020477 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010786 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.015351 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020571 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011548 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010482 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006323 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009910 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011803 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026921 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.012135 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.028711 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.019686 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026230 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015579 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.021339 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007891 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008940 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010317 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012509 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013440 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016059 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012135 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.028711 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025278 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008951 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.016864 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008158 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015994 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007044 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008638 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007440 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008928 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019686 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026230 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008951 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.016864 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009264 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015579 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.021339 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008158 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015994 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007954 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007891 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008940 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010317 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012509 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007044 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008638 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013440 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016059 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007440 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008928 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014783 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024786 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020477 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010786 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015351 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020571 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011548 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010482 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006323 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009910 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011803 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006958 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007594 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007483 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006958 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007483 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006231
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= 0.343761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272883 7.425526
2 0.337886 9.194340
3 0.343768 9.354391
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.912972346640615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution (+/-): 1.1904 % / 2.2252 %
||T1||/||T2|| : 5.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.834948 |
| 1 1 | 2 4 | 86 | | 0.341815 |
| 1 1 | 3 4 | 87 | | -0.281918 |
| 1 1 | 4 4 | 88 | | 0.227308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037490 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7534 %
Double Excitation Contribution (+/-): 0.9629 % / 1.2837 %
||T1||/||T2|| : 6.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549382 |
| 2 2 | 2 1 | 114 | | -0.368719 |
| 3 3 | 1 1 | 128 | | 0.549382 |
| 3 3 | 2 1 | 129 | | -0.368719 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006480 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006642 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008568 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006356 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006282 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006579 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015499 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016112 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009218 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011138 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011649 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007484 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007748 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008858 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009711 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006426 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006758 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006094 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007350 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007352 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008672 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008617 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009769 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006247 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006878 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006480 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006642 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008568 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006356 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006282 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006579 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015499 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016112 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009218 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011138 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011649 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007484 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007748 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008858 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009711 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006426 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006758 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006094 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007350 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007352 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008672 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008617 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009769 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006247 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006878 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013560 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023174 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019255 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010242 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014615 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019634 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011297 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010387 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006366 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010004 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012048 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024100 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025850 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012027 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023070 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020130 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018505 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016299 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007473 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008431 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010174 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011504 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012887 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025850 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012027 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023761 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015796 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009657 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014950 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008805 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007698 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007978 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007674 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009135 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023070 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020130 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015796 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009657 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009238 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018505 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016299 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014950 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008805 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007792 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007473 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008431 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010174 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011504 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007698 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007978 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012887 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015263 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007674 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009135 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013560 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023174 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019255 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010242 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014615 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019634 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011297 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010387 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006366 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010004 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012048 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006674 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007293 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007293 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006674 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007293 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.005995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution (+/-): 0.5783 % / 1.8484 %
||T1||/||T2|| : 6.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571026 |
| 2 2 | 2 1 | 114 | | 0.355745 |
| 3 3 | 1 1 | 128 | | 0.571026 |
| 3 3 | 2 1 | 129 | | -0.355745 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006977 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007137 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009048 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006444 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006794 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015721 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017495 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008124 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.009131 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011277 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012307 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007778 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009140 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010217 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006710 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006339 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007751 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007567 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009077 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008808 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010228 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006760 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006977 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007137 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009048 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006444 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006794 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015721 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017495 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008124 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.009131 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011277 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012307 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007778 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009140 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010217 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006710 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007751 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007567 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009077 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008808 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010228 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006760 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014783 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024786 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.020477 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.010786 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.015351 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020571 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011548 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010482 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006323 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009910 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011803 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.026921 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.012135 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.028711 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.019686 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026230 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015579 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.021339 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007891 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008940 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010317 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012509 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013440 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016059 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012135 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.028711 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025278 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008951 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.016864 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008158 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015994 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007044 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008638 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007440 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008928 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019686 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026230 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008951 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.016864 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009264 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015579 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.021339 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008158 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015994 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007954 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007891 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008940 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010317 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012509 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007044 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008638 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013440 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016059 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007440 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008928 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014783 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024786 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020477 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010786 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015351 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020571 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011548 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010482 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006323 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009910 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011803 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006958 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007594 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007483 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006958 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007483 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006231
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= 0.337886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272889 7.425691
2 0.337875 9.194052
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.918864695195779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5920 %
Double Excitation Contribution (+/-): 1.1874 % / 2.2206 %
||T1||/||T2|| : 5.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.834997 |
| 1 1 | 2 4 | 86 | | 0.341806 |
| 1 1 | 3 4 | 87 | | -0.281911 |
| 1 1 | 4 4 | 88 | | 0.227325 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.037437 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.037437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7566 %
Double Excitation Contribution (+/-): 0.9612 % / 1.2822 %
||T1||/||T2|| : 6.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549403 |
| 2 2 | 2 1 | 114 | | -0.368721 |
| 3 3 | 1 1 | 128 | | 0.549403 |
| 3 3 | 2 1 | 129 | | -0.368721 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006477 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006639 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008567 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006344 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006273 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006568 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015480 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016092 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.009210 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008510 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011127 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011639 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007479 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007743 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008852 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009705 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006422 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006755 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006093 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007348 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007351 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008670 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008616 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009768 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006246 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006877 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006477 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006639 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008567 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006344 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.006273 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.006568 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015480 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016092 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.009210 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008510 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011127 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011639 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007479 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007743 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008852 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009705 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006422 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006755 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006093 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007348 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007351 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008670 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008616 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009768 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006246 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006877 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013541 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023151 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019242 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010239 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014611 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019632 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011287 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010380 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006364 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010001 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012047 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.024062 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025815 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012010 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023045 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020106 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018487 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016285 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007470 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008428 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010170 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011501 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012885 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015261 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025815 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012010 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023735 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.015784 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009647 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014939 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008798 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007696 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007975 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007673 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009134 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023045 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020106 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.015784 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009647 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009235 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018487 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016285 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014939 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008798 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007788 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007470 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008428 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010170 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011501 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007696 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007975 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012885 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015261 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007673 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009134 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013541 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023151 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019242 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010239 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014611 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019632 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011287 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010380 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006364 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010001 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012047 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006673 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007292 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007292 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006673 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007292 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.005991
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272993 7.428525
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272994 7.428557
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 -106.983745475839527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution (+/-): 1.1456 % / 2.1664 %
||T1||/||T2|| : 5.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.835321 |
| 1 1 | 2 4 | 86 | | 0.342149 |
| 1 1 | 3 4 | 87 | | -0.281845 |
| 1 1 | 4 4 | 88 | | 0.227675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.036766 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.036766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.363231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797650856 7.6127952319
2 0.3436107852 9.3501250952
3 0.3633718039 9.8878497671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.976974827551885
@@ 2 2 -106.913129127903289
@@ 2 3 -106.893368109214620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8443 %
Double Excitation Contribution : 8.1557 %
||T1||/||T2|| : 3.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.823699 |
| 1 2 | 2 1 | 62 | | 0.330369 |
| 1 2 | 3 1 | 63 | | -0.264306 |
| 1 2 | 4 1 | 64 | | 0.218160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064665 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069705 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061278 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073359 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080776 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071514 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191671
Printed all double excitations greater than 0.057116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9429 %
Double Excitation Contribution : 8.0571 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.799482 |
| 2 1 | 2 4 | 47 | | -0.477330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064606 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072743 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058807 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062723 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071536 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057687 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4080 %
Double Excitation Contribution : 7.5920 %
||T1||/||T2|| : 3.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.268607 |
| 1 2 | 2 1 | 62 | | 0.788167 |
| 1 2 | 3 1 | 63 | | 0.364158 |
| 1 2 | 4 1 | 64 | | 0.208915 |
| 1 2 | 6 1 | 66 | | -0.212213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062871 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.079478 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.059385 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059367 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055283 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.067326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055107
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= 0.363372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279765 7.612800
2 0.343611 9.350132
3 0.363372 9.887857
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 -106.893367825308644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8443 %
Double Excitation Contribution : 8.1557 %
||T1||/||T2|| : 3.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.823699 |
| 1 2 | 2 1 | 62 | | 0.330369 |
| 1 2 | 3 1 | 63 | | -0.264306 |
| 1 2 | 4 1 | 64 | | 0.218160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064665 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069705 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061278 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073359 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080776 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071514 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191671
Printed all double excitations greater than 0.057116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9429 %
Double Excitation Contribution : 8.0571 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.799482 |
| 2 1 | 2 4 | 47 | | -0.477330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064606 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072743 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058807 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062723 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071536 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057687 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4080 %
Double Excitation Contribution : 7.5920 %
||T1||/||T2|| : 3.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.268607 |
| 1 2 | 2 1 | 62 | | 0.788167 |
| 1 2 | 3 1 | 63 | | 0.364158 |
| 1 2 | 4 1 | 64 | | 0.208915 |
| 1 2 | 6 1 | 66 | | -0.212213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062871 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.079478 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.059385 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059367 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055283 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.067326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055107
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= 0.343611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279774 7.613041
2 0.343629 9.350618
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.913111015756670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8943 %
Double Excitation Contribution : 8.1057 %
||T1||/||T2|| : 3.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.823929 |
| 1 2 | 2 1 | 62 | | 0.330451 |
| 1 2 | 3 1 | 63 | | -0.264394 |
| 1 2 | 4 1 | 64 | | 0.218200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064262 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069362 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061027 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073004 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080464 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071287 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9951 %
Double Excitation Contribution : 8.0049 %
||T1||/||T2|| : 3.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.799763 |
| 2 1 | 2 4 | 47 | | -0.477414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064200 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.072387 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058555 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062305 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.071176 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057431 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.060139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056586
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279802 7.613811
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.976937507915892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0467 %
Double Excitation Contribution : 7.9533 %
||T1||/||T2|| : 3.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.824654 |
| 1 2 | 2 1 | 62 | | 0.330716 |
| 1 2 | 3 1 | 63 | | -0.264546 |
| 1 2 | 4 1 | 64 | | 0.218337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063006 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.068305 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.060236 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071922 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.079530 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.070595 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191882
Printed all double excitations greater than 0.056403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.359861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776964427 7.5565045956
2 0.3418111944 9.3011557383
3 0.3604403859 9.8080818265
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.979043470436480
@@ 2 2 -106.914928718710740
@@ 2 3 -106.896299527183970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1733 %
Double Excitation Contribution (+/-): 0.7923 % / 2.0344 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.834872 |
| 1 2 | 2 1 | 62 | | 0.355040 |
| 1 2 | 3 1 | 63 | | -0.263926 |
| 1 2 | 4 1 | 64 | | 0.242751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035310 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034977 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039972 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution (+/-): 0.9559 % / 2.0292 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.808947 |
| 2 1 | 2 4 | 47 | | -0.500550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036017 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3413 %
Double Excitation Contribution (+/-): 0.7386 % / 1.9200 %
||T1||/||T2|| : 6.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.305743 |
| 1 2 | 2 1 | 62 | | 0.783464 |
| 1 2 | 3 1 | 63 | | 0.373408 |
| 1 2 | 4 1 | 64 | | 0.232259 |
| 1 2 | 6 1 | 66 | | -0.240415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037024 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032611
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= 0.360440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277702 7.556656
2 0.341817 9.301318
3 0.360446 9.808223
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.896294323273850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1733 %
Double Excitation Contribution (+/-): 0.7923 % / 2.0344 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.834871 |
| 1 2 | 2 1 | 62 | | 0.355042 |
| 1 2 | 3 1 | 63 | | -0.263924 |
| 1 2 | 4 1 | 64 | | 0.242752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035309 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034977 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039972 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution (+/-): 0.9559 % / 2.0292 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.808947 |
| 2 1 | 2 4 | 47 | | -0.500550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036017 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3413 %
Double Excitation Contribution (+/-): 0.7386 % / 1.9200 %
||T1||/||T2|| : 6.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.305747 |
| 1 2 | 2 1 | 62 | | 0.783463 |
| 1 2 | 3 1 | 63 | | 0.373410 |
| 1 2 | 4 1 | 64 | | 0.232258 |
| 1 2 | 6 1 | 66 | | -0.240414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.037024 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032611
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= 0.341817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277694 7.556448
2 0.341820 9.301383
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.914920371193460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1917 %
Double Excitation Contribution (+/-): 0.7860 % / 2.0223 %
||T1||/||T2|| : 5.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.834960 |
| 1 2 | 2 1 | 62 | | 0.355075 |
| 1 2 | 3 1 | 63 | | -0.263942 |
| 1 2 | 4 1 | 64 | | 0.242756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035147 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034807 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039826 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0354 %
Double Excitation Contribution (+/-): 0.9482 % / 2.0164 %
||T1||/||T2|| : 5.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809072 |
| 2 1 | 2 4 | 47 | | -0.500573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035847 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277683 7.556130
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.979057218843195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2532 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9820 %
||T1||/||T2|| : 5.9502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.835219 |
| 1 2 | 2 1 | 62 | | 0.355229 |
| 1 2 | 3 1 | 63 | | -0.263931 |
| 1 2 | 4 1 | 64 | | 0.242874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.034604 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034238 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.039335 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.034370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033147
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.363231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797650856 7.6127952319
2 0.3436107852 9.3501250952
3 0.3633718039 9.8878497671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.976974827551899
@@ 3 2 -106.913129127903289
@@ 3 3 -106.893368109214634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8443 %
Double Excitation Contribution : 8.1557 %
||T1||/||T2|| : 3.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.823699 |
| 1 3 | 2 1 | 68 | | 0.330369 |
| 1 3 | 3 1 | 69 | | -0.264306 |
| 1 3 | 4 1 | 70 | | 0.218160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073359 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080776 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071514 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058582 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064665 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069705 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191671
Printed all double excitations greater than 0.057116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9429 %
Double Excitation Contribution : 8.0571 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.799482 |
| 3 1 | 2 4 | 47 | | -0.477330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062723 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071536 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057687 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064606 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072743 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058807 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4080 %
Double Excitation Contribution : 7.5920 %
||T1||/||T2|| : 3.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.268607 |
| 1 3 | 2 1 | 68 | | 0.788167 |
| 1 3 | 3 1 | 69 | | 0.364158 |
| 1 3 | 4 1 | 70 | | 0.208915 |
| 1 3 | 6 1 | 72 | | -0.212213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055283 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.067326 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062871 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.079478 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.059385 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055107
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= 0.363372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279765 7.612800
2 0.343611 9.350132
3 0.363372 9.887857
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 -106.893367825308658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8443 %
Double Excitation Contribution : 8.1557 %
||T1||/||T2|| : 3.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.823699 |
| 1 3 | 2 1 | 68 | | 0.330369 |
| 1 3 | 3 1 | 69 | | -0.264306 |
| 1 3 | 4 1 | 70 | | 0.218160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073359 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080776 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071514 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058582 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064665 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069705 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191671
Printed all double excitations greater than 0.057116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9429 %
Double Excitation Contribution : 8.0571 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.799482 |
| 3 1 | 2 4 | 47 | | -0.477330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062723 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071536 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057687 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064606 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072743 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058807 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4080 %
Double Excitation Contribution : 7.5920 %
||T1||/||T2|| : 3.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.268607 |
| 1 3 | 2 1 | 68 | | 0.788167 |
| 1 3 | 3 1 | 69 | | 0.364158 |
| 1 3 | 4 1 | 70 | | 0.208915 |
| 1 3 | 6 1 | 72 | | -0.212213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055283 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.067326 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062871 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.079478 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.059385 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055107
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= 0.343611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279774 7.613041
2 0.343629 9.350618
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.913111015756670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8943 %
Double Excitation Contribution : 8.1057 %
||T1||/||T2|| : 3.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.823929 |
| 1 3 | 2 1 | 68 | | 0.330451 |
| 1 3 | 3 1 | 69 | | -0.264394 |
| 1 3 | 4 1 | 70 | | 0.218200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073004 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080464 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071287 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058576 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064262 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069362 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191723
Printed all double excitations greater than 0.056941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9951 %
Double Excitation Contribution : 8.0049 %
||T1||/||T2|| : 3.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.799763 |
| 3 1 | 2 4 | 47 | | -0.477414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062305 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.071176 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057431 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064200 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.072387 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058555 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.060139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056586
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279802 7.613811
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.976937507915892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0467 %
Double Excitation Contribution : 7.9533 %
||T1||/||T2|| : 3.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.824654 |
| 1 3 | 2 1 | 68 | | 0.330716 |
| 1 3 | 3 1 | 69 | | -0.264546 |
| 1 3 | 4 1 | 70 | | 0.218337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071922 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.079530 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.070595 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058541 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063006 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.068305 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.060236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191882
Printed all double excitations greater than 0.056403
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.359861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776964427 7.5565045956
2 0.3418111944 9.3011557383
3 0.3604403859 9.8080818265
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.979043470436494
@@ 3 2 -106.914928718710740
@@ 3 3 -106.896299527183984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1733 %
Double Excitation Contribution (+/-): 0.7923 % / 2.0344 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.834872 |
| 1 3 | 2 1 | 68 | | 0.355040 |
| 1 3 | 3 1 | 69 | | -0.263926 |
| 1 3 | 4 1 | 70 | | 0.242751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034977 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039972 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034851 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution (+/-): 0.9559 % / 2.0292 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.808947 |
| 3 1 | 2 4 | 47 | | -0.500550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036118 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3413 %
Double Excitation Contribution (+/-): 0.7386 % / 1.9200 %
||T1||/||T2|| : 6.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.305743 |
| 1 3 | 2 1 | 68 | | 0.783464 |
| 1 3 | 3 1 | 69 | | 0.373408 |
| 1 3 | 4 1 | 70 | | 0.232259 |
| 1 3 | 6 1 | 72 | | -0.240415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.033678 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032611
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= 0.360440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277702 7.556656
2 0.341817 9.301318
3 0.360446 9.808223
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.896294323273864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1733 %
Double Excitation Contribution (+/-): 0.7923 % / 2.0344 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.834871 |
| 1 3 | 2 1 | 68 | | 0.355042 |
| 1 3 | 3 1 | 69 | | -0.263924 |
| 1 3 | 4 1 | 70 | | 0.242752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034977 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039972 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034851 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution (+/-): 0.9559 % / 2.0292 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.808947 |
| 3 1 | 2 4 | 47 | | -0.500550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.036118 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.036017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3413 %
Double Excitation Contribution (+/-): 0.7386 % / 1.9200 %
||T1||/||T2|| : 6.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.305747 |
| 1 3 | 2 1 | 68 | | 0.783463 |
| 1 3 | 3 1 | 69 | | 0.373410 |
| 1 3 | 4 1 | 70 | | 0.232258 |
| 1 3 | 6 1 | 72 | | -0.240414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.033678 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.037024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032611
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= 0.341817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277694 7.556448
2 0.341820 9.301383
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.914920371193460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1917 %
Double Excitation Contribution (+/-): 0.7860 % / 2.0223 %
||T1||/||T2|| : 5.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.834960 |
| 1 3 | 2 1 | 68 | | 0.355075 |
| 1 3 | 3 1 | 69 | | -0.263942 |
| 1 3 | 4 1 | 70 | | 0.242756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034807 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039826 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034742 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0354 %
Double Excitation Contribution (+/-): 0.9482 % / 2.0164 %
||T1||/||T2|| : 5.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809072 |
| 3 1 | 2 4 | 47 | | -0.500573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035944 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277683 7.556130
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.979057218843209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2532 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9820 %
||T1||/||T2|| : 5.9502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.835219 |
| 1 3 | 2 1 | 68 | | 0.355229 |
| 1 3 | 3 1 | 69 | | -0.263931 |
| 1 3 | 4 1 | 70 | | 0.242874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034238 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.039335 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.034370 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.034604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033147
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.428262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3468131609 9.4372661703
2 0.3482459526 9.4762544168
3 0.4280113519 11.6467813435
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.909926752222162
@@ 4 2 -106.908493960480143
@@ 4 3 -106.828728561191525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1995 %
Double Excitation Contribution : 7.8005 %
||T1||/||T2|| : 3.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.568100 |
| 2 3 | 2 1 | 41 | | -0.335394 |
| 3 2 | 1 1 | 25 | | 0.568100 |
| 3 2 | 2 1 | 26 | | -0.335394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013888 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013888 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015139 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015002 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015002 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015139 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.014037 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014316 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030828 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048116 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.055778 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046015 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021434 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031077 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040941 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017660 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014823 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018446 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026738 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026925 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025194 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016432 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017053 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011899 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013890 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035739 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024872 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011975 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020498 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015569 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018158 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020356 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021434 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031077 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040941 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012722 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018446 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026738 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026925 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025194 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016432 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017053 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011899 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.029456 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044170 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.049529 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040005 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018271 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025063 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032287 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012751 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012722 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.014037 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.029456 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044170 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.049529 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040005 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018400 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028391 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030693 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027953 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011679 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019421 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022174 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013890 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035739 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024872 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011975 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020498 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015569 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018158 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020356 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018400 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028391 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030693 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027953 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011679 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019421 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022174 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014316 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018271 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025063 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032287 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030828 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048116 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055778 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046015 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017660 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014823 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.011172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4099 %
Double Excitation Contribution : 7.5901 %
||T1||/||T2|| : 3.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570400 |
| 2 3 | 2 1 | 41 | | -0.333423 |
| 3 2 | 1 1 | 25 | | -0.570400 |
| 3 2 | 2 1 | 26 | | 0.333423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.055488 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2330 %
Double Excitation Contribution : 7.7670 %
||T1||/||T2|| : 3.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.356272 |
| 2 3 | 2 1 | 41 | | 0.551382 |
| 3 2 | 1 1 | 25 | | 0.356258 |
| 3 2 | 2 1 | 26 | | 0.551360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013445 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013445 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014710 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014504 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014504 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014710 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011762 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020113 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029583 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036941 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.027942 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014219 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.018659 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027343 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017377 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.013368 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.031983 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024252 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023899 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044197 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045110 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.040260 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016764 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025632 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030039 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015536 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.013155 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014960 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015954 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014346 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025466 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.015451 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012444 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012536 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012330 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014220 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.018660 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027344 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013260 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.013942 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020550 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023900 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044199 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045111 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.040262 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016765 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025633 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030041 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.019355 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025868 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033113 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023240 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012126 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014364 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021880 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020442 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013048 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016860 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020549 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.019356 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025869 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033114 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023241 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017377 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027126 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047072 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.051776 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045399 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019990 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.031046 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038546 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025465 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.015450 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012444 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012535 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012330 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013259 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.013941 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027125 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047071 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.051774 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045397 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019990 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.031045 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038544 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011762 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012126 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014365 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021881 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020113 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029585 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036943 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.027943 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.013368 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.031984 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024253 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020443 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013048 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016860 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015954 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014346 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015537 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.013155 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.011148
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= 0.428011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346813 9.437258
2 0.348246 9.476246
3 0.428011 11.646770
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.828728988863006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1995 %
Double Excitation Contribution : 7.8005 %
||T1||/||T2|| : 3.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.568100 |
| 2 3 | 2 1 | 41 | | -0.335393 |
| 3 2 | 1 1 | 25 | | 0.568100 |
| 3 2 | 2 1 | 26 | | -0.335393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013888 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013888 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015139 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015002 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015002 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015139 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.014037 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014316 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030828 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048116 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.055778 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046015 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021434 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031077 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040941 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017660 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014823 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018446 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026738 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026925 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025194 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016432 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017052 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011899 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013890 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035739 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024872 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011976 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020498 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015569 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018158 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020356 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021434 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031077 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040941 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012722 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018446 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026738 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026925 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025194 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016432 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017052 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011899 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.029456 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044170 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.049529 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040005 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018271 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025063 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032287 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012751 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012722 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.014037 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.029456 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044170 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.049529 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040005 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018400 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028391 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030693 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027953 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011679 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019421 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022174 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013890 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035739 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024872 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011976 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020498 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015569 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018158 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020356 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018400 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028391 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030693 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027953 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011679 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019421 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022174 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014316 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018271 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025063 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032287 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030828 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048116 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055778 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046015 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017660 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014823 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.011172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4099 %
Double Excitation Contribution : 7.5901 %
||T1||/||T2|| : 3.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570400 |
| 2 3 | 2 1 | 41 | | -0.333423 |
| 3 2 | 1 1 | 25 | | -0.570400 |
| 3 2 | 2 1 | 26 | | 0.333423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.055488 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2330 %
Double Excitation Contribution : 7.7670 %
||T1||/||T2|| : 3.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.356271 |
| 2 3 | 2 1 | 41 | | 0.551383 |
| 3 2 | 1 1 | 25 | | 0.356257 |
| 3 2 | 2 1 | 26 | | 0.551360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013445 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013445 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014710 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014504 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014504 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014710 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011762 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020113 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029583 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036941 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.027942 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014219 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.018659 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027343 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017377 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.013368 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.031983 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024252 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023899 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044197 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.045110 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.040260 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016764 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.025632 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030039 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015536 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.013155 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014960 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015954 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014346 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025466 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.015451 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012444 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012536 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012330 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014220 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.018659 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027344 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013260 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.013942 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020550 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023900 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044199 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.045111 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.040262 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016765 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.025633 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030041 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.019355 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025868 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033113 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023240 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012126 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014364 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021880 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020442 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013048 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016860 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020549 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.019356 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025869 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033114 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023241 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017377 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027126 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047072 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.051776 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045399 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019991 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.031046 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038546 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025465 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.015450 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012444 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012535 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012330 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013259 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.013941 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027125 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047071 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.051774 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045397 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019990 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.031045 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038544 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011762 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012126 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014365 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021881 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020113 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029585 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036943 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.027943 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.013368 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.031984 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024253 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020443 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013048 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016860 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015954 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014346 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015537 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.013155 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192076
Printed all double excitations greater than 0.011148
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= 0.348246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346808 9.437136
2 0.348231 9.475847
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.908508936870788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3677 %
Double Excitation Contribution : 7.6323 %
||T1||/||T2|| : 3.4788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.568759 |
| 2 3 | 2 1 | 41 | | -0.335544 |
| 3 2 | 1 1 | 25 | | 0.568759 |
| 3 2 | 2 1 | 26 | | -0.335544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013886 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013886 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015132 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014993 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014993 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015132 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013957 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014268 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018058 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030201 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047238 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054996 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.045450 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021358 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030944 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040905 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017335 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014659 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018174 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026322 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026534 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024902 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016337 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017026 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011520 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013566 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035019 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024551 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011866 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020357 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015508 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018112 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020350 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021358 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030944 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040905 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012704 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018174 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026322 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026534 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.024902 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016337 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017026 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011520 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028744 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043179 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.048655 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.039375 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018181 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024916 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032248 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012669 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012704 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013957 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028744 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043179 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.048655 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.039375 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018156 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028004 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030329 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027682 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011636 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019337 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022144 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013566 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035019 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024551 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011866 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020357 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015508 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018112 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020350 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018156 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028004 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030329 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027682 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011636 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019337 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022144 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014268 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018058 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018181 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024916 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032248 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030201 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047238 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054996 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.045450 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017335 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014659 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.011051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5822 %
Double Excitation Contribution : 7.4178 %
||T1||/||T2|| : 3.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.571060 |
| 2 3 | 2 1 | 41 | | -0.333590 |
| 3 2 | 1 1 | 25 | | -0.571060 |
| 3 2 | 2 1 | 26 | | 0.333590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.054689 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054471
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346811 9.437220
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.909928441580888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3712 %
Double Excitation Contribution : 7.6288 %
||T1||/||T2|| : 3.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.568757 |
| 2 3 | 2 1 | 41 | | -0.335561 |
| 3 2 | 1 1 | 25 | | 0.568757 |
| 3 2 | 2 1 | 26 | | -0.335561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013885 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013885 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015131 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014992 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014992 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015131 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013954 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014265 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018054 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030194 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047224 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054979 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.045439 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021355 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030940 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040899 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017329 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014656 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.018167 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026313 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.026527 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024896 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016335 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.017023 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011514 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013560 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.035006 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.024544 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.011864 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020353 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015505 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018109 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020346 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021355 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030940 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040899 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012702 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.018167 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026313 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.026527 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.024896 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016335 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.017023 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011514 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028729 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043162 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.048639 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.039366 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018178 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024913 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032243 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012666 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012702 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013954 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028729 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043162 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.048639 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.039366 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.018153 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027999 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030321 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027676 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011635 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019334 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.022141 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013560 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.035006 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.024544 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.011864 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020353 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015505 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018109 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020346 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.018153 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027999 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030321 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027676 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011635 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019334 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.022141 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014265 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018054 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018178 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024913 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.032243 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030194 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047224 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054979 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.045439 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017329 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014656 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192220
Printed all double excitations greater than 0.011048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.426273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438055518 9.3554249647
2 0.3478935536 9.4666651505
3 0.4263658597 11.6020052215
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.912934361276371
@@ 4 2 -106.908846359544327
@@ 4 3 -106.830374053449049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5088 %
Double Excitation Contribution (+/-): 0.5952 % / 1.8961 %
||T1||/||T2|| : 6.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570894 |
| 2 3 | 2 1 | 41 | | -0.355574 |
| 3 2 | 1 1 | 25 | | 0.570894 |
| 3 2 | 2 1 | 26 | | -0.355574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006966 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006966 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007495 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007604 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007604 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007495 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007024 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007170 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009056 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014637 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023532 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027664 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022852 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010730 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015565 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020561 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008298 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009298 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006985 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007864 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006435 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012022 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009138 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013187 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008297 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012524 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007097 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008465 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007459 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008971 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006966 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016113 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017877 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011463 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012482 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009223 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010298 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006378 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007792 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007597 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009110 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008821 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010241 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010730 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015565 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020561 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006770 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012517 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006435 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012022 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013187 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012524 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008465 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008971 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013125 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012517 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021027 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020157 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024269 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015913 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019635 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007953 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009100 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010406 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012467 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013478 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016148 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006754 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006770 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007024 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013125 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021027 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024269 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019635 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007921 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013765 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015646 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014274 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010178 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011792 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006633 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006966 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016113 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017877 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011463 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012482 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009223 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010298 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006378 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007792 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007597 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009110 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008821 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010241 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007921 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013765 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015646 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014274 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010178 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011792 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007170 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009056 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009100 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012467 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016148 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014637 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023532 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027664 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022852 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008298 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009298 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006985 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007864 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006754 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020157 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009138 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007953 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010406 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007097 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015913 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008297 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013478 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.6306 % / 1.9852 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.584327 |
| 2 3 | 2 1 | 41 | | -0.343375 |
| 3 2 | 1 1 | 25 | | -0.584327 |
| 3 2 | 2 1 | 26 | | 0.343375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007156 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007156 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007706 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007706 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007706 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007706 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007210 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007359 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009275 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015803 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024701 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028690 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023667 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016021 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021126 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007996 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008999 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006789 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007621 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011854 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009301 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012832 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008524 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012287 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007317 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008184 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007479 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008526 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006821 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007149 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016549 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018369 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011757 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012787 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009431 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010539 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006552 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008003 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007794 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009336 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009016 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010467 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016021 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021126 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006529 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013347 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011854 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012832 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012287 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008184 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008526 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013557 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013347 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021679 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021224 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024978 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016744 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020159 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008419 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009322 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010927 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012736 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014063 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016482 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006537 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006529 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013557 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021679 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024978 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020159 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009321 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014389 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015708 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014237 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010001 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011481 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006821 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007149 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016549 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018369 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011757 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012787 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009431 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010539 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006552 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008003 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007794 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009336 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009016 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010467 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009321 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014389 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015708 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014237 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010001 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011481 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007359 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009275 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009322 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012736 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016482 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015803 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024701 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028690 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023667 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007996 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008999 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006789 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007621 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006537 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021224 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009301 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008419 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010927 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007317 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016744 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014063 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.006469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2662 %
Double Excitation Contribution (+/-): 0.7524 % / 1.9815 %
||T1||/||T2|| : 5.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.383980 |
| 2 3 | 2 1 | 41 | | 0.550939 |
| 3 2 | 1 1 | 25 | | 0.383986 |
| 3 2 | 2 1 | 26 | | 0.550948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006701 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006701 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007192 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007347 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007347 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007192 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010392 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016868 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019936 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015488 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007653 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010162 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014684 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008669 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006705 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014247 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015926 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010804 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012118 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013869 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018819 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019818 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022247 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.011806 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018892 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007446 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008299 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010249 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012512 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012356 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014950 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.006818 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.006799 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012496 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013658 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007782 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008347 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006725 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006727 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006659 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007653 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010162 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014684 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006925 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008826 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010277 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025829 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013869 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018819 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022247 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018892 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008299 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012512 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014950 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009477 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025830 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015717 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016613 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017946 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014680 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013273 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006712 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007948 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009888 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011785 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009115 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010202 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006927 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008420 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008826 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010277 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009477 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015717 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017946 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013273 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008669 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014513 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021625 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.025694 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021871 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009965 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015334 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019257 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012496 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013658 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007782 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008348 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006725 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006727 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006659 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006925 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014513 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021625 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.025694 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021871 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009965 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015335 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019257 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007948 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011785 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010392 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016868 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019936 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.015488 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006705 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014247 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015926 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010804 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012117 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009115 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010202 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006927 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008420 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016612 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019818 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007446 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006712 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010249 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014679 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.011805 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009887 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012355 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.006817 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.006799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.006614
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= 0.426366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343806 9.355447
2 0.347894 9.466687
3 0.426367 11.602028
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.830373204902003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5088 %
Double Excitation Contribution (+/-): 0.5952 % / 1.8961 %
||T1||/||T2|| : 6.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570893 |
| 2 3 | 2 1 | 41 | | -0.355575 |
| 3 2 | 1 1 | 25 | | 0.570893 |
| 3 2 | 2 1 | 26 | | -0.355575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006966 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006966 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007495 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007604 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007604 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007495 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007024 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007170 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009056 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014636 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023532 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027664 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022852 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010730 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015565 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020561 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008298 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009298 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006985 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007864 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006435 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012022 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009138 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013187 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008297 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012524 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007097 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008465 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007459 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008971 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006966 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016113 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017877 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011463 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012482 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009223 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010298 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006378 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007792 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007597 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009110 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008821 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010241 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010730 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015565 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020561 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006770 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012517 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006435 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012022 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013187 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012524 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008465 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008971 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013125 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012517 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021027 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020157 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024269 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015913 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019635 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007953 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009100 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010406 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012467 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013478 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016148 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006754 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006770 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007024 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013125 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021027 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024269 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019635 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007921 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013765 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015646 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014274 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010178 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011792 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006633 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006966 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016113 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017877 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011463 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012482 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009223 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010298 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006378 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007792 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007597 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009110 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008821 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010241 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007921 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013765 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015646 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014274 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010178 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011792 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007170 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009056 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009100 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012467 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016148 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014636 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023532 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027664 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022852 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008298 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009298 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006985 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007864 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006754 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020157 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009138 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007953 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010406 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007097 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015913 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008297 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013478 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3843 %
Double Excitation Contribution (+/-): 0.6306 % / 1.9852 %
||T1||/||T2|| : 6.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.584327 |
| 2 3 | 2 1 | 41 | | -0.343375 |
| 3 2 | 1 1 | 25 | | -0.584327 |
| 3 2 | 2 1 | 26 | | 0.343375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007156 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007156 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007706 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007706 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007706 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007706 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007210 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007359 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009275 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015803 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024701 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028690 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023667 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016021 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021126 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007996 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008999 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006789 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007621 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011854 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009301 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012832 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008524 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012287 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007317 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008184 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007479 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008526 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006821 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007149 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016549 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018369 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011757 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012787 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009431 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010539 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006552 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008003 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007794 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009336 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009016 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010467 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016021 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021126 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006529 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013347 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011854 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012832 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012287 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008184 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008526 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013557 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013347 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021679 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021224 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024978 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016744 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020159 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008419 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009322 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010927 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012736 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014063 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016482 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006537 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006529 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013557 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021679 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024978 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020159 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009321 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014389 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015708 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014237 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010001 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011481 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006821 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007149 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016549 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018369 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011757 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012787 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009431 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010539 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006552 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008003 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007794 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009336 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009016 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010467 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009321 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014389 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015708 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014237 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010001 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011481 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007359 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009275 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009322 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012736 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016482 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015803 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024701 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028690 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023667 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007996 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008999 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006789 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007621 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006537 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021224 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009301 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008419 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010927 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007317 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016744 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014063 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.006469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2662 %
Double Excitation Contribution (+/-): 0.7524 % / 1.9815 %
||T1||/||T2|| : 5.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.383981 |
| 2 3 | 2 1 | 41 | | 0.550938 |
| 3 2 | 1 1 | 25 | | 0.383987 |
| 3 2 | 2 1 | 26 | | 0.550947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006701 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006701 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007192 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007347 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007347 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007192 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010392 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016868 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019936 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015488 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007653 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010162 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014684 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008669 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006705 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014247 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015926 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010804 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012118 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013869 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018819 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019818 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.022247 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.011806 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.018892 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007446 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008299 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010249 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012512 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012356 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014950 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.006818 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.006799 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012496 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013658 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007782 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008347 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006725 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006727 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006659 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007653 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010162 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014684 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006925 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008826 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010277 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025830 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013869 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018819 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.022247 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.018892 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008299 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012512 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014950 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009477 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025830 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015717 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016613 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017946 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014680 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013273 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006712 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007948 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009888 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011785 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009115 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010202 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006927 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008420 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008826 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010277 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009477 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015717 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017946 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013273 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008669 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014513 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021625 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.025694 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021871 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009965 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015334 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019257 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012496 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013658 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007782 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008348 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006725 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006727 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006659 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006925 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014513 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021625 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.025694 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021871 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009965 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015335 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019257 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007948 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011785 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010392 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016868 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019936 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.015488 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006705 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014247 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015926 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010804 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012117 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009115 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010202 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006927 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008420 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016612 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019818 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007446 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006712 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010249 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014679 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.011805 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009887 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012355 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.006817 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.006799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.006614
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= 0.347894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343753 9.354000
2 0.347872 9.466069
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.908868280373483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5693 %
Double Excitation Contribution (+/-): 0.5794 % / 1.8513 %
||T1||/||T2|| : 6.3356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.571152 |
| 2 3 | 2 1 | 41 | | -0.355598 |
| 3 2 | 1 1 | 25 | | 0.571152 |
| 3 2 | 2 1 | 26 | | -0.355598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006960 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006960 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007485 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007596 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007596 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007485 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006983 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007143 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009054 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014269 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023061 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027258 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022554 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010687 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015488 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020530 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008129 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009136 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006897 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007781 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011770 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008960 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012979 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008167 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012365 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007046 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008415 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007440 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008956 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006456 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006808 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015746 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017523 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011291 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012323 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009148 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010226 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006344 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007756 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007573 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009084 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008814 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010235 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010687 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015488 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020530 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006760 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012162 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011770 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012979 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012365 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008415 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008956 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012706 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012162 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020502 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019719 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023826 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015602 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019309 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007896 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009051 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010324 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012387 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013448 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016119 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006760 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006983 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012706 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020502 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023826 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019309 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007724 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013525 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015443 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014120 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010131 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011773 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006456 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006808 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015746 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017523 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011291 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012323 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009148 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010226 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006344 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007756 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007573 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009084 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008814 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010235 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007724 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013525 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015443 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014120 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010131 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011773 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007143 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009054 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009051 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012387 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016119 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014269 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023061 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027258 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022554 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008129 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009136 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006897 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007781 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019719 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008960 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007896 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010324 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007046 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015602 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008167 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013448 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.006236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4472 %
Double Excitation Contribution (+/-): 0.6135 % / 1.9394 %
||T1||/||T2|| : 6.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.584636 |
| 2 3 | 2 1 | 41 | | -0.343340 |
| 3 2 | 1 1 | 25 | | -0.584635 |
| 3 2 | 2 1 | 26 | | 0.343340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007151 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007151 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007697 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007697 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007697 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007697 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007167 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007331 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009272 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015477 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024237 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.028273 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023362 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010999 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015942 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021092 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007826 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008836 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006698 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007535 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011622 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009117 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012635 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008395 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012137 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007263 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008134 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007456 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008512 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006637 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006985 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016171 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018002 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011579 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012623 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009354 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010464 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006516 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007966 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007767 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009309 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009009 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010461 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010999 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015942 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021092 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006517 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012973 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011622 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012635 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012137 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008134 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008512 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013136 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012973 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021149 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020769 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024527 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016418 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.019827 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008359 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009272 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010837 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012652 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014027 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016452 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006494 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006517 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007167 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013136 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021149 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024527 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019827 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009185 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014179 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015512 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014088 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009953 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011458 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006637 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006985 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016171 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018002 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011579 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012623 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009354 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010464 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006516 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007966 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007767 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009309 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009009 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010461 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009185 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014179 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015512 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014088 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009953 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011458 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007331 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009272 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009272 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012652 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016452 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015477 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024237 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028273 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023362 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007826 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008836 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006698 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007535 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006494 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020769 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009117 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008359 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010837 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007263 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016418 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008395 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014027 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.006391
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343766 9.354343
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.912974108168186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5726 %
Double Excitation Contribution (+/-): 0.5785 % / 1.8489 %
||T1||/||T2|| : 6.3400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.571147 |
| 2 3 | 2 1 | 41 | | -0.355620 |
| 3 2 | 1 1 | 25 | | 0.571147 |
| 3 2 | 2 1 | 26 | | -0.355620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006960 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006960 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007484 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007595 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007595 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007484 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006978 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007139 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009049 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014248 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023037 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.027235 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022540 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010684 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015485 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020525 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008123 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009130 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006892 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007776 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011759 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008952 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012970 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008159 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012356 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007043 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008413 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007437 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008952 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006447 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006797 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015729 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017503 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011280 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012311 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009142 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010219 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006342 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007754 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007569 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009079 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008809 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010230 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010684 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015485 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020525 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006757 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012148 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011759 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012970 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012356 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008413 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008952 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012689 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012148 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020478 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019697 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023801 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015590 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019296 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007893 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009047 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010321 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012384 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013443 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016114 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006708 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006757 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006978 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012689 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020478 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023801 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019296 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007714 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013514 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.015436 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014113 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010129 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011770 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006447 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006797 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015729 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017503 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011280 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012311 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009142 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010219 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006342 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007754 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007569 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009079 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008809 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010230 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007714 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013514 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.015436 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014113 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010129 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011770 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007139 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009049 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009047 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012384 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016114 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014248 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023037 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027235 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022540 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008123 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009130 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006892 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007776 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006708 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019697 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008952 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007893 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010321 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007043 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015590 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008159 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013443 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006232
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9376722459
Total MP2 energy: -107.2475115524
Total CC2 energy: -107.2511785708
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2388899 | 6.50053 | 52430.283 | 92.53 |
| ^1A1 | 2 | 0.3192497 | 8.68723 | 70067.208 | 93.12 |
| ^1A1 | 3 | 0.3211328 | 8.73847 | 70480.510 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2381319 | 6.47990 | 52263.908 | 96.99 |
| ^3A1 | 2 | 0.3128637 | 8.51345 | 68665.646 | 97.69 |
| ^3A1 | 3 | 0.3173202 | 8.63472 | 69643.725 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2510389 | 6.83111 | 55096.660 | 92.70 |
| ^1B1 | 2 | 0.3086221 | 8.39803 | 67734.711 | 92.56 |
| ^1B1 | 3 | 0.3331368 | 9.06511 | 73115.080 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2502095 | 6.80855 | 54914.636 | 97.41 |
| ^3B1 | 2 | 0.3074945 | 8.36735 | 67487.240 | 97.09 |
| ^3B1 | 3 | 0.3308728 | 9.00351 | 72618.188 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2510389 | 6.83111 | 55096.660 | 92.70 |
| ^1B2 | 2 | 0.3086221 | 8.39803 | 67734.711 | 92.56 |
| ^1B2 | 3 | 0.3331368 | 9.06511 | 73115.080 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2502095 | 6.80855 | 54914.636 | 97.41 |
| ^3B2 | 2 | 0.3074945 | 8.36735 | 67487.240 | 97.09 |
| ^3B2 | 3 | 0.3308728 | 9.00351 | 72618.188 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3192495 | 8.68722 | 70067.168 | 92.79 |
| ^1A2 | 2 | 0.3204877 | 8.72091 | 70338.916 | 93.02 |
| ^1A2 | 3 | 0.3967180 | 10.79525 | 87069.542 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3173222 | 8.63478 | 69644.168 | 97.54 |
| ^3A2 | 2 | 0.3201647 | 8.71212 | 70268.021 | 97.41 |
| ^3A2 | 3 | 0.3951840 | 10.75350 | 86732.873 | 97.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0122886223
2 ^1A1 -106.9319288764
3 ^1A1 -106.9300457369
1 ^3A1 -107.0130466832
2 ^3A1 -106.9383148653
3 ^3A1 -106.9338584065
1 ^1B1 -107.0001397142
2 ^1B1 -106.9425565157
3 ^1B1 -106.9180417516
1 ^3B1 -107.0009690757
2 ^3B1 -106.9436840764
3 ^3B1 -106.9203057587
1 ^1B2 -107.0001397142
2 ^1B2 -106.9425565157
3 ^1B2 -106.9180417516
1 ^3B2 -107.0009690757
2 ^3B2 -106.9436840764
3 ^3B2 -106.9203057587
1 ^1A2 -106.9319290617
2 ^1A2 -106.9306908853
3 ^1A2 -106.8544605450
1 ^3A2 -106.9338563895
2 ^3A2 -106.9310139052
3 ^3A2 -106.8559945222
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2511785708
Total CCSD energy: -107.2482919047
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2778681 | 7.56118 | 60985.001 | 95.44 |
| ^1A1 | 2 | 0.3467116 | 9.43450 | 76094.405 | 95.47 |
| ^1A1 | 3 | 0.3596449 | 9.78644 | 78932.938 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2761333 | 7.51397 | 60604.244 | 98.36 |
| ^3A1 | 2 | 0.3360960 | 9.14564 | 73764.543 | 98.69 |
| ^3A1 | 3 | 0.3429049 | 9.33092 | 75258.928 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2809976 | 7.64633 | 61671.837 | 95.28 |
| ^1B1 | 2 | 0.3456951 | 9.40684 | 75871.310 | 95.51 |
| ^1B1 | 3 | 0.3632308 | 9.88401 | 79719.953 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2779134 | 7.56241 | 60994.947 | 98.47 |
| ^3B1 | 2 | 0.3433626 | 9.34337 | 75359.382 | 98.45 |
| ^3B1 | 3 | 0.3598611 | 9.79232 | 78980.378 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2809976 | 7.64633 | 61671.837 | 95.28 |
| ^1B2 | 2 | 0.3456951 | 9.40684 | 75871.310 | 95.51 |
| ^1B2 | 3 | 0.3632308 | 9.88401 | 79719.953 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2779134 | 7.56241 | 60994.947 | 98.47 |
| ^3B2 | 2 | 0.3433626 | 9.34337 | 75359.382 | 98.45 |
| ^3B2 | 3 | 0.3598611 | 9.79232 | 78980.378 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3467109 | 9.43448 | 76094.239 | 95.29 |
| ^1A2 | 2 | 0.3480643 | 9.47131 | 76391.283 | 95.53 |
| ^1A2 | 3 | 0.4282617 | 11.65359 | 93992.582 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3429030 | 9.33086 | 75258.500 | 98.59 |
| ^3A2 | 2 | 0.3475274 | 9.45670 | 76273.441 | 98.51 |
| ^3A2 | 3 | 0.4262731 | 11.59948 | 93556.139 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9704237934
2 ^1A1 -106.9015802807
3 ^1A1 -106.8886469745
1 ^3A1 -106.9721586505
2 ^3A1 -106.9121959130
3 ^3A1 -106.9053869926
1 ^1B1 -106.9672943372
2 ^1B1 -106.9025967761
3 ^1B1 -106.8850610693
1 ^3B1 -106.9703784755
2 ^3B1 -106.9049292909
3 ^3B1 -106.8884308204
1 ^1B2 -106.9672943372
2 ^1B2 -106.9025967761
3 ^1B2 -106.8850610693
1 ^3B2 -106.9703784755
2 ^3B2 -106.9049292909
3 ^3B2 -106.8884308204
1 ^1A2 -106.9015810372
2 ^1A2 -106.9002276080
3 ^1A2 -106.8200301846
1 ^3A2 -106.9053889460
2 ^3A2 -106.9007645336
3 ^3A2 -106.8220187663
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2482919047
Total CC3 energy: -107.2567399131
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2743428 | 7.46525 | 60211.277 | 91.68 |
| ^1A1 | 2 | 0.3468095 | 9.43717 | 76115.897 | 92.71 |
| ^1A1 | 3 | 0.3578317 | 9.73710 | 78534.983 | 91.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2729944 | 7.42856 | 59915.353 | 96.69 |
| ^3A1 | 2 | 0.3378752 | 9.19405 | 74155.038 | 97.76 |
| ^3A1 | 3 | 0.3437676 | 9.35439 | 75448.259 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2798024 | 7.61381 | 61409.529 | 92.05 |
| ^1B1 | 2 | 0.3436289 | 9.35062 | 75417.825 | 92.00 |
| ^1B1 | 3 | 0.3633721 | 9.88786 | 79750.954 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2776827 | 7.55613 | 60944.306 | 97.25 |
| ^3B1 | 2 | 0.3418195 | 9.30138 | 75020.717 | 97.04 |
| ^3B1 | 3 | 0.3604456 | 9.80822 | 79108.662 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2798024 | 7.61381 | 61409.529 | 92.05 |
| ^1B2 | 2 | 0.3436289 | 9.35062 | 75417.825 | 92.00 |
| ^1B2 | 3 | 0.3633721 | 9.88786 | 79750.954 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2776827 | 7.55613 | 60944.306 | 97.25 |
| ^3B2 | 2 | 0.3418195 | 9.30138 | 75020.717 | 97.04 |
| ^3B2 | 3 | 0.3604456 | 9.80822 | 79108.662 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3468115 | 9.43722 | 76116.319 | 92.37 |
| ^1A2 | 2 | 0.3482310 | 9.47585 | 76427.864 | 92.58 |
| ^1A2 | 3 | 0.4280109 | 11.64677 | 93937.539 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3437658 | 9.35434 | 75447.873 | 97.57 |
| ^3A2 | 2 | 0.3478716 | 9.46607 | 76348.998 | 97.45 |
| ^3A2 | 3 | 0.4263667 | 11.60203 | 93576.675 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9823971445
2 ^1A1 -106.9099303670
3 ^1A1 -106.8989081987
1 ^3A1 -106.9837454758
2 ^3A1 -106.9188646952
3 ^3A1 -106.9129723466
1 ^1B1 -106.9769375079
2 ^1B1 -106.9131110158
3 ^1B1 -106.8933678253
1 ^3B1 -106.9790572188
2 ^3B1 -106.9149203712
3 ^3B1 -106.8962943233
1 ^1B2 -106.9769375079
2 ^1B2 -106.9131110158
3 ^1B2 -106.8933678253
1 ^3B2 -106.9790572188
2 ^3B2 -106.9149203712
3 ^3B2 -106.8962943233
1 ^1A2 -106.9099284416
2 ^1A2 -106.9085089369
3 ^1A2 -106.8287289889
1 ^3A2 -106.9129741082
2 ^3A2 -106.9088682804
3 ^3A2 -106.8303732049
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14640.638 1472.584
Date and time (Linux) : Wed Oct 9 17:12:45 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 4 minutes 2 seconds
Total wall time used in DALTON: 24 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 17:12:45 2019
Host name : nazare078.cluster
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