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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-23.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 16:48:07 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
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 2.300
*******************************************************************
*********** 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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299
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: 1.08 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:07 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.783669840 1.81D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.969973
@ MULPOP Li 0.82; F -0.82;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.890087331 7.74D-01 -1.06D-01 4 1 1 0
Virial theorem: -V/T = 2.005800
@ MULPOP Li 0.35; F -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.910841463 1.30D-01 -2.08D-02 4 1 1 0
Virial theorem: -V/T = 1.993030
@ MULPOP Li 0.38; F -0.38;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.912669880 2.79D-02 -1.83D-03 4 1 1 0
Virial theorem: -V/T = 1.994354
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 5 -106.912841832 6.79D-03 -1.72D-04 4 1 1 0
Virial theorem: -V/T = 1.994299
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 6 -106.912853518 1.38D-03 -1.17D-05 4 1 1 0
Virial theorem: -V/T = 1.994320
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 7 -106.912853936 2.10D-04 -4.18D-07 4 1 1 0
Virial theorem: -V/T = 1.994325
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 8 -106.912853941 2.57D-05 -5.77D-09 4 1 1 0
Virial theorem: -V/T = 1.994324
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 9 -106.912853942 4.55D-06 -9.01D-11 4 1 1 0
Virial theorem: -V/T = 1.994324
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 10 -106.912853942 6.48D-07 -2.20D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.912853941516 6.48D-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 -26.12788363 -2.40042482 -1.41354378 -0.53271385 0.00647868
0.06090641 0.11338427 0.19214914 0.23647883 0.30617592
0.38968115 0.57337843 0.74365048 0.75237096 0.77189114
0.99013400 1.16073159 1.31407888 1.59202538 2.20016201
2.56704661 3.34452979 3.95182011 4.70258319
2 B1 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351
0.73412529 0.77191562 0.93769799 0.99941113 1.33702584
2.80687713 4.39764084 7.50748861 7.51627852 9.19497501
9.48327560
3 B2 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351
0.73412529 0.77191562 0.93769799 0.99941113 1.33702584
2.80687713 4.39764084 7.50748861 7.51627852 9.19497501
9.48327560
4 A2 0.23647883 0.74365048 0.77189114 2.56704661 7.50442131
9.11814162
E(LUMO) : 0.00647868 au (symmetry 1)
- E(HOMO) : -0.52145054 au (symmetry 3)
------------------------------------------
gap : 0.52792922 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.567 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.912853941516
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.651984376298
@ Final gradient norm: 0.000000648249
Date and time (Linux) : Wed Oct 9 16:48:07 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 0.9778 0.1227 -0.0461 0.0298 0.0054 -0.0494
2 Li :s 0.0006 -0.0008 -0.3840 0.7349 -0.2348 -0.1886 -0.8507
3 Li :s 0.0030 -0.0263 0.0461 -0.1303 0.4841 0.2026 -0.9749
4 Li :s -0.0001 -0.0017 0.1854 -0.3615 -1.1896 -0.7216 2.7899
5 Li :pz 0.0048 -0.1165 -0.4962 1.2623 0.1722 -0.3868 0.7948
6 Li :pz -0.0027 0.0620 0.2576 -0.7122 -0.0151 1.0004 0.3905
7 Li :pz -0.0018 0.0446 0.1902 -0.4810 0.4061 -1.1348 -0.7697
8 Li :dxx -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363
9 Li :dyy -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363
10 Li :dzz 0.0001 -0.0032 -0.0192 0.0582 -0.0277 -0.0416 0.1006
11 Li :dxx -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919
12 Li :dyy -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919
13 Li :dzz -0.0003 0.0042 0.0215 -0.0709 0.0519 0.1535 -0.4639
14 Li :fxxz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201
15 Li :fyyz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201
16 Li :fzzz 0.0001 0.0009 -0.0016 0.0009 0.0015 -0.0282 -0.0209
17 F :s 0.9946 -0.0021 0.0080 0.0034 -0.0001 -0.0054 0.0070
18 F :s -0.0182 0.0929 -0.9408 -0.0376 0.0264 0.0359 0.0185
19 F :s 0.0070 -0.0041 -0.0143 0.0304 -0.0036 0.0058 0.0022
20 F :s -0.0027 0.0211 0.1365 -0.3945 0.0539 0.1023 -0.1702
21 F :pz -0.0005 -0.0531 0.0322 -0.9477 0.0021 0.0241 -0.0120
22 F :pz -0.0000 -0.0008 0.0279 -0.0217 0.0032 0.0259 -0.0101
23 F :pz 0.0009 0.0023 -0.0266 0.0385 -0.0099 -0.0599 0.1144
27 F :dxx 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043
28 F :dyy 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043
29 F :dzz 0.0029 0.0019 -0.0184 0.0336 -0.0017 0.0039 0.0009
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0858 0.0000 0.0557 -0.1195 -0.1764 -0.0000 0.0137
2 Li :s 0.7826 0.0000 0.0401 0.4096 -0.4368 -0.0000 0.1277
3 Li :s 0.4828 -0.0000 0.2044 0.1227 0.6995 0.0000 -0.5223
4 Li :s -1.5090 -0.0000 0.4143 1.7119 1.1062 0.0000 -0.2664
5 Li :pz -0.8836 -0.0000 1.6899 -0.6615 2.2367 0.0000 0.1974
6 Li :pz 1.9458 0.0000 -2.5783 1.1702 -2.6169 -0.0000 0.4892
7 Li :pz -0.4040 0.0000 -0.0305 -0.0282 -0.4157 -0.0000 -0.2494
8 Li :dxx -0.0901 0.1264 -0.1571 0.0985 0.3746 0.5898 0.1618
9 Li :dyy -0.0901 -0.1264 -0.1571 0.0985 0.3746 -0.5898 0.1618
10 Li :dzz -0.0353 -0.0000 0.1540 0.3926 -0.0546 0.0000 -0.2027
11 Li :dxx 0.4053 -0.5848 0.1323 -0.6506 -0.5577 -0.3775 -0.0175
12 Li :dyy 0.4053 0.5848 0.1323 -0.6506 -0.5577 0.3775 -0.0175
13 Li :dzz -0.2171 -0.0000 -0.8456 -0.8943 -0.0662 -0.0000 0.4182
14 Li :fxxz -0.0848 0.0214 0.0553 -0.1158 0.2310 -0.2955 -0.4884
15 Li :fyyz -0.0848 -0.0214 0.0553 -0.1158 0.2310 0.2955 -0.4884
16 Li :fzzz -0.0928 -0.0000 0.0866 -0.0984 0.2833 0.0000 0.2033
17 F :s -0.0081 -0.0000 0.0319 0.0174 0.0149 0.0000 -0.0000
18 F :s -0.1240 -0.0000 0.2704 0.1193 -0.1536 0.0000 0.0597
19 F :s -0.0499 -0.0000 -0.1053 0.0050 0.1094 0.0000 -0.0864
20 F :s 0.3594 0.0000 0.3559 -0.4105 -1.3024 -0.0000 0.0422
21 F :pz 0.0220 0.0000 0.2023 0.0164 0.2164 -0.0000 -0.1322
22 F :pz 0.0785 -0.0000 -0.1322 -0.0356 -0.1431 0.0000 0.0738
23 F :pz -0.0029 -0.0000 0.3909 0.3137 0.0754 0.0000 -0.3999
24 F :dxx -0.0039 -0.0000 -0.0132 -0.0017 0.0092 -0.0014 -0.0081
25 F :dyy -0.0039 0.0000 -0.0132 -0.0017 0.0092 0.0014 -0.0081
26 F :dzz -0.0036 0.0000 -0.0112 -0.0000 0.0054 -0.0000 -0.0065
27 F :dxx -0.0343 -0.0065 -0.0719 0.0110 0.0895 0.0080 -0.0763
28 F :dyy -0.0343 0.0065 -0.0719 0.0110 0.0895 -0.0080 -0.0763
29 F :dzz -0.0482 -0.0000 -0.0832 -0.0020 0.0931 0.0000 -0.0510
32 F :fzzz -0.0049 -0.0000 0.0093 0.0020 0.0105 -0.0000 -0.0038
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000
2 Li :px 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 0.0000
3 Li :px 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 0.0000
4 Li :dxz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000
5 Li :dxz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000
6 Li :fxxx 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041
7 Li :fxyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124
8 Li :fxzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000
9 F :px -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 0.0000
10 F :px -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 -0.0000
11 F :px -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000
13 F :dxz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000
14 F :fxxx 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001
15 F :fxyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002
16 F :fxzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.0124 6.5158 -3.5489 -4.7237
2 Li :px 0.2387 -2.6759 2.0243 2.4608
3 Li :px -1.1360 -2.7147 1.3269 1.8169
4 Li :dxz -1.4585 1.4806 -1.2863 -1.1935
5 Li :dxz 0.3412 -0.2984 -0.3737 0.1637
6 Li :fxxx -0.2458 -0.3693 0.0024 0.1107
7 Li :fxyy -0.2458 -0.3693 0.0024 0.1107
8 Li :fxzz -0.9321 0.4140 -0.7515 -0.3290
9 F :px 0.2223 -0.3156 -0.1432 -0.3067
10 F :px 0.0196 -0.0708 -1.6517 0.1140
11 F :px 1.1754 -1.2630 3.5431 1.7188
12 F :dxz 0.0070 -0.0193 0.0114 0.0026
13 F :dxz -0.0592 0.0175 0.0594 -1.1445
14 F :fxxx -0.0032 0.0063 0.1085 -0.0171
15 F :fxyy -0.0032 0.0063 0.1085 -0.0171
16 F :fxzz -0.0020 0.0060 0.1083 -0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000
2 Li :py 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 -0.0000
3 Li :py 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 -0.0000
4 Li :dyz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000
5 Li :dyz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000
6 Li :fxxy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124
7 Li :fyyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041
8 Li :fyzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000
9 F :py -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 -0.0000
10 F :py -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 0.0000
11 F :py -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000
13 F :dyz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000
14 F :fxxy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002
15 F :fyyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001
16 F :fyzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.0124 6.5158 -3.5489 -4.7237
2 Li :py 0.2387 -2.6759 2.0243 2.4608
3 Li :py -1.1360 -2.7147 1.3269 1.8169
4 Li :dyz -1.4585 1.4806 -1.2863 -1.1935
5 Li :dyz 0.3412 -0.2984 -0.3737 0.1637
6 Li :fxxy -0.2458 -0.3693 0.0024 0.1107
7 Li :fyyy -0.2458 -0.3693 0.0024 0.1107
8 Li :fyzz -0.9321 0.4140 -0.7515 -0.3290
9 F :py 0.2223 -0.3156 -0.1432 -0.3067
10 F :py 0.0196 -0.0708 -1.6517 0.1140
11 F :py 1.1754 -1.2630 3.5431 1.7188
12 F :dyz 0.0070 -0.0193 0.0114 0.0026
13 F :dyz -0.0592 0.0175 0.0594 -1.1445
14 F :fxxy -0.0032 0.0063 0.1085 -0.0171
15 F :fyyy -0.0032 0.0063 0.1085 -0.0171
16 F :fyzz -0.0020 0.0060 0.1083 -0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2528 -1.1797 0.8461 -0.2752 0.0610 0.1004
2 Li :dxy 1.1696 0.7551 -0.4920 0.0931 -0.0372 -0.0319
3 Li :fxyz -0.0429 0.5911 0.8085 -0.2972 0.0236 0.1115
4 F :dxy 0.0000 0.0028 0.0147 -0.0084 -0.0287 1.1699
5 F :dxy 0.0130 -0.0160 -0.0013 1.0669 0.0029 -0.6348
6 F :fxyz -0.0010 0.0014 0.0007 -0.0029 1.0008 0.0308
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 16:48:07 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -107.2222166085324488
Iter. 1: Coupled cluster CC2 energy : -107.2220768474374921
Iter. 2: Coupled cluster CC2 energy : -107.2249962166392834
Iter. 3: Coupled cluster CC2 energy : -107.2259002053161510
Iter. 4: Coupled cluster CC2 energy : -107.2257663792296256
Iter. 5: Coupled cluster CC2 energy : -107.2257529399523861
Iter. 6: Coupled cluster CC2 energy : -107.2257711141432708
Iter. 7: Coupled cluster CC2 energy : -107.2257725556890051
Iter. 8: Coupled cluster CC2 energy : -107.2257716018529408
Iter. 9: Coupled cluster CC2 energy : -107.2257716576265665
Iter. 10: Coupled cluster CC2 energy : -107.2257716726540764
Iter. 11: Coupled cluster CC2 energy : -107.2257716774333716
CC2 energy converged to within 0.10D-07 is -107.225771677433
Final 2-norm of the CC vector function: 4.28885425D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total MP2 energy: -107.2222166085
Total CC2 energy: -107.2257716774
+--------------------------------------------+
! 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 0.2400945930 6.5333062164
2 0.3221969841 8.7674259252
3 0.3297536353 8.9730528652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.985677084449136
@@ 1 2 -106.903574693348844
@@ 1 3 -106.896018042119223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6288 %
Double Excitation Contribution : 7.3712 %
||T1||/||T2|| : 3.5449
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 | | 0.843125 |
| 1 1 | 2 4 | 86 | | 0.299874 |
| 1 1 | 3 4 | 87 | | 0.281541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.063145 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062574 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.064537 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.061313 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062574 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.064537 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.061313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6603 %
Double Excitation Contribution : 7.3397 %
||T1||/||T2|| : 3.5531
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 | | 0.242089 |
| 1 1 | 2 4 | 86 | | -0.834017 |
| 1 1 | 3 4 | 87 | | 0.305488 |
| 1 1 | 4 4 | 88 | | 0.194035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071621 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056553 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.068631 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056553 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.068631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2491 %
Double Excitation Contribution : 6.7509 %
||T1||/||T2|| : 3.7166
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 | | -0.606389 |
| 2 2 | 2 1 | 114 | | 0.289974 |
| 3 3 | 1 1 | 128 | | 0.606389 |
| 3 3 | 2 1 | 129 | | -0.289974 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062581 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057110 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062581 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193131
Printed all double excitations greater than 0.051965
--------------------------
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 0.2393306403 6.5125180056
2 0.3195109731 8.6943358490
3 0.3235602443 8.8045221229
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.986441037162152
@@ 1 2 -106.906260704309133
@@ 1 3 -106.902211433126368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0462 %
Double Excitation Contribution (+/-): 1.0730 % / 1.8809 %
||T1||/||T2|| : 5.7319
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 | | 0.857808 |
| 1 1 | 2 4 | 86 | | 0.314794 |
| 1 1 | 3 4 | 87 | | 0.285257 |
| 1 1 | 4 4 | 88 | | -0.198964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.008642 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.008581 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.014272 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.008601 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008371 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.007515 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008154 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010927 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.012041 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.013655 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009778 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.008357 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009847 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010342 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.031497 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021376 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.008501 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023242 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014120 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.016102 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.021089 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.011144 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007979 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.010342 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007327 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007981 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007296 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008703 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006960 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008256 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007483 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008781 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016726 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.019477 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.027458 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.031846 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029864 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.032776 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.027742 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.031182 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.013105 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.015093 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.019566 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021042 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.023526 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.025094 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.007771 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.007837 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007971 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.010457 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.010008 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.011463 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.008767 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.010443 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007264 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.008445 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008980 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.008612 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.010565 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.008049 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.008744 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.010005 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.011661 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007383 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007779 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007343 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008781 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016726 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.019477 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.027458 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.031846 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029864 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.032776 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.027742 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.031182 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.013105 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.015093 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.019566 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021042 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.023526 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.025094 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.007771 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.007837 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007971 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.010457 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.010008 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.011463 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.008767 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.010443 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007264 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.008445 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008980 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.008612 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.010565 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.008049 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.008744 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.010005 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.011661 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007383 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007779 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.006875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1388 %
Double Excitation Contribution (+/-): 1.0813 % / 1.7799 %
||T1||/||T2|| : 5.8267
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 | | 0.241020 |
| 1 1 | 2 4 | 86 | | -0.814620 |
| 1 1 | 3 4 | 87 | | 0.314599 |
| 1 1 | 6 4 | 90 | | -0.206050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 3 | 90 58 | (+) 4063 | -0.007515 |
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.008172 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.013473 |
| 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.007766 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.008231 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.007211 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007676 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.010312 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.011153 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.012954 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.008572 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.007844 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.010267 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007016 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010711 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.030820 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019523 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.009955 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.020455 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.016846 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.016346 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.018905 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.009218 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.007599 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010857 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007377 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008044 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007361 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006795 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008443 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.006895 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009240 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.010526 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010464 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010006 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.008854 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.009680 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.007106 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007472 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017597 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.016422 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025979 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.027025 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029640 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.033144 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023458 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.025652 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.013713 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015734 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.016283 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017965 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.023783 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.025354 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.007368 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.007433 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.009671 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.010574 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.011557 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011889 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.009345 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.010224 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007016 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008912 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009473 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006924 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008443 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.006895 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009240 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.010526 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010464 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010006 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.008854 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.009680 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.007106 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007472 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017597 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.016422 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025979 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.027025 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029640 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.033144 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023458 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.025652 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.013713 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015734 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.016283 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017965 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.023783 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.025354 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.007368 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.007433 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.009671 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.010574 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.011557 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011889 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.009345 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.010224 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007016 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008912 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009473 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.006924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.006766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6774 %
Double Excitation Contribution (+/-): 0.8953 % / 1.4273 %
||T1||/||T2|| : 6.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | -0.217848 |
| 2 2 | 1 1 | 113 | | 0.572628 |
| 2 2 | 2 1 | 114 | | -0.316252 |
| 3 3 | 1 1 | 128 | | 0.572628 |
| 3 3 | 2 1 | 129 | | -0.316252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008371 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006523 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006808 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007101 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.006850 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009349 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.011508 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.010035 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007539 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.009832 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.007074 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007052 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.006664 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006405 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016841 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.018917 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006871 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008505 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011123 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011488 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010875 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011067 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.008110 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008496 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008929 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009859 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010377 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010858 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006523 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006808 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007101 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.006850 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009349 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.011508 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.010035 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007539 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.009832 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.007074 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007052 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.006664 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006405 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016841 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.018917 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006871 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008505 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011123 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011488 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010875 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011067 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.008110 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.008496 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008929 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009859 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010377 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010858 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016186 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023959 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.020320 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010235 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014363 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019268 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009222 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009502 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008267 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009615 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023406 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023472 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014001 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021322 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020789 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017558 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017521 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008403 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009227 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010949 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012440 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015049 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016872 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023472 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014001 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.017819 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010387 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007960 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010638 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008150 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.007149 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006642 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008319 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021322 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020789 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010387 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007960 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017558 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017521 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010638 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008150 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008403 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009227 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010949 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.012440 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.007149 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015049 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016872 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006642 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008319 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016186 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023959 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020320 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010235 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014363 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019268 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009222 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009502 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.008267 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009615 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006547 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006547 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006547 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.006096
*******************************************************************************
--------------------------
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 0.2608257327 7.0974292242
2 0.3106074832 8.4520595646
3 0.3427066104 9.3255212465
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.964945944737167
@@ 2 2 -106.915164194204991
@@ 2 3 -106.883065067046985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8619 %
Double Excitation Contribution : 7.1381 %
||T1||/||T2|| : 3.6068
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 | | 0.843537 |
| 1 2 | 2 1 | 62 | | 0.308085 |
| 1 2 | 3 1 | 63 | | 0.271454 |
| 1 2 | 4 1 | 64 | | -0.195512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060950 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.062092 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.058776 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073401 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071827 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.068962 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.054448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6351 %
Double Excitation Contribution : 7.3649 %
||T1||/||T2|| : 3.5465
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 | | 0.858713 |
| 2 1 | 2 4 | 47 | | -0.402268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064529 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.070759 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059224 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062212 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069478 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058431 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0341 %
Double Excitation Contribution : 6.9659 %
||T1||/||T2|| : 3.6545
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 | | -0.254165 |
| 1 2 | 2 1 | 62 | | 0.831062 |
| 1 2 | 3 1 | 63 | | -0.312856 |
| 1 2 | 4 1 | 64 | | -0.199632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.057122 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063439 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.078420 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.057905 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.056932 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054799 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.066179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052786
*******************************************************************************
--------------------------
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 0.2598551753 7.0710190136
2 0.3094759797 8.4212697885
3 0.3405032090 9.2655636452
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965916502149753
@@ 2 2 -106.916295697690202
@@ 2 3 -106.885268468418829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4786 %
Double Excitation Contribution (+/-): 0.7897 % / 1.7317 %
||T1||/||T2|| : 6.2177
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 | | 0.855587 |
| 1 2 | 2 1 | 62 | | 0.328706 |
| 1 2 | 3 1 | 63 | | 0.271536 |
| 1 2 | 4 1 | 64 | | -0.215022 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033037 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035793 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 1.0174 % / 1.8645 %
||T1||/||T2|| : 5.8052
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 | | 0.871020 |
| 2 1 | 2 4 | 47 | | -0.422426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035449 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035156 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.034136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4438 %
Double Excitation Contribution (+/-): 0.8056 % / 1.7506 %
||T1||/||T2|| : 6.1741
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 | | -0.284444 |
| 1 2 | 2 1 | 62 | | 0.832080 |
| 1 2 | 3 1 | 63 | | -0.318927 |
| 1 2 | 4 1 | 64 | | -0.221645 |
| 1 2 | 6 1 | 66 | | 0.203100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.036139 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031976
*******************************************************************************
--------------------------
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 0.2608257327 7.0974292242
2 0.3106074832 8.4520595646
3 0.3427066104 9.3255212465
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.964945944737181
@@ 3 2 -106.915164194204991
@@ 3 3 -106.883065067046999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8619 %
Double Excitation Contribution : 7.1381 %
||T1||/||T2|| : 3.6068
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 | | 0.843537 |
| 1 3 | 2 1 | 68 | | 0.308085 |
| 1 3 | 3 1 | 69 | | 0.271454 |
| 1 3 | 4 1 | 70 | | -0.195512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073401 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071827 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.068962 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.054448 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060950 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.062092 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6351 %
Double Excitation Contribution : 7.3649 %
||T1||/||T2|| : 3.5465
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 | | 0.858713 |
| 3 1 | 2 4 | 47 | | -0.402268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062212 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069478 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058431 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064529 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.070759 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059224 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0341 %
Double Excitation Contribution : 6.9659 %
||T1||/||T2|| : 3.6545
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 | | -0.254165 |
| 1 3 | 2 1 | 68 | | 0.831062 |
| 1 3 | 3 1 | 69 | | -0.312856 |
| 1 3 | 4 1 | 70 | | -0.199632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.057122 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054799 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.066179 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063439 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.078420 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.057905 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.056932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052786
*******************************************************************************
--------------------------
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 0.2598551753 7.0710190136
2 0.3094759797 8.4212697885
3 0.3405032090 9.2655636452
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965916502149767
@@ 3 2 -106.916295697690202
@@ 3 3 -106.885268468418843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4786 %
Double Excitation Contribution (+/-): 0.7897 % / 1.7317 %
||T1||/||T2|| : 6.2177
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 | | 0.855587 |
| 1 3 | 2 1 | 68 | | 0.328706 |
| 1 3 | 3 1 | 69 | | 0.271536 |
| 1 3 | 4 1 | 70 | | -0.215022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033037 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035793 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution (+/-): 1.0174 % / 1.8645 %
||T1||/||T2|| : 5.8052
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 | | 0.871020 |
| 3 1 | 2 4 | 47 | | -0.422426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035156 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035449 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.034136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4438 %
Double Excitation Contribution (+/-): 0.8056 % / 1.7506 %
||T1||/||T2|| : 6.1741
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 | | -0.284444 |
| 1 3 | 2 1 | 68 | | 0.832080 |
| 1 3 | 3 1 | 69 | | -0.318927 |
| 1 3 | 4 1 | 70 | | -0.221645 |
| 1 3 | 6 1 | 72 | | 0.203100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032989 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.036139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031976
*******************************************************************************
--------------------------
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 0.3297534620 8.9730481480
2 0.3309904044 9.0067070642
3 0.4077788812 11.0962278096
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.896018215471983
@@ 4 2 -106.894781273024705
@@ 4 3 -106.817992796214341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9387 %
Double Excitation Contribution : 7.0613 %
||T1||/||T2|| : 3.6279
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 | | 0.605371 |
| 2 3 | 2 1 | 41 | | -0.289487 |
| 3 2 | 1 1 | 25 | | 0.605385 |
| 3 2 | 2 1 | 26 | | -0.289494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054270 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192809
Printed all double excitations greater than 0.053146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1583 %
Double Excitation Contribution : 6.8417 %
||T1||/||T2|| : 3.6900
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 | | 0.607661 |
| 2 3 | 2 1 | 41 | | -0.286838 |
| 3 2 | 1 1 | 25 | | -0.607655 |
| 3 2 | 2 1 | 26 | | 0.286834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.054076 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193037
Printed all double excitations greater than 0.052313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8414 %
Double Excitation Contribution : 7.1586 %
||T1||/||T2|| : 3.6013
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 | | 0.294984 |
| 2 3 | 2 1 | 41 | | 0.593542 |
| 3 2 | 1 1 | 25 | | 0.295007 |
| 3 2 | 2 1 | 26 | | 0.593595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012443 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012443 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013588 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013076 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013075 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013587 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018692 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023786 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.030657 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.022125 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011749 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.014873 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.021859 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.019175 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.012657 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.012592 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.011742 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.036101 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024161 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.024427 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045540 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.043544 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041199 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017669 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.025971 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.032977 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012144 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011891 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011689 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011937 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023088 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.012888 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.011808 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.011101 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011665 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011661 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011751 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.014876 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.021857 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.013290 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014735 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022827 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011576 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.024421 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045537 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.043544 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041199 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017667 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.025968 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.032973 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016661 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020250 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.027299 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.018665 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010850 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.012915 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019447 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.023713 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.016070 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.019611 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022830 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011577 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016661 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020250 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.027294 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.018661 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.019173 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.012655 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027577 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050331 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049640 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045839 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019199 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.029560 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037700 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.023093 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012888 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.011806 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.011101 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011666 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011664 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.013292 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014736 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027584 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050334 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049640 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045840 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019201 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.029564 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037704 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010852 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.012917 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019445 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018692 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023786 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.030651 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.022121 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.012590 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.011742 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.036101 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024160 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.023710 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.016068 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.019609 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011688 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011937 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012144 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192708
Printed all double excitations greater than 0.010702
*******************************************************************************
--------------------------
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 0.3277405214 8.9182732479
2 0.3306693754 8.9979714192
3 0.4060555385 11.0493332676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.898031156072733
@@ 4 2 -106.895102302079280
@@ 4 3 -106.819716138972282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5857 %
Double Excitation Contribution (+/-): 0.7134 % / 1.7009 %
||T1||/||T2|| : 6.3577
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 | | 0.610147 |
| 2 3 | 2 1 | 41 | | -0.308545 |
| 3 2 | 1 1 | 25 | | 0.610246 |
| 3 2 | 2 1 | 26 | | -0.308596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006430 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006429 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006799 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006973 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006972 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006798 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007012 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007242 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007669 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.007326 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010017 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006418 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014553 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023890 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026918 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022578 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010624 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014993 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020218 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007152 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007813 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009320 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007564 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009517 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007893 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010100 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006768 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006688 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007634 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007623 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006451 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007117 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018274 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019877 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011892 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012467 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011441 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011944 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008561 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009237 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009636 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010561 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.011138 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011589 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010622 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014991 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020215 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014478 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009318 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009514 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010097 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006687 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007622 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006452 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007118 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012869 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014480 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021128 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021140 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023831 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017662 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019756 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009553 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009873 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012409 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013052 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016872 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017754 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007011 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012867 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021125 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023827 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019752 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010212 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010897 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011026 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007581 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008838 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.018277 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019880 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011895 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012469 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011443 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011946 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008562 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.009238 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009637 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010563 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.011140 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011591 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010214 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010900 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011028 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007582 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008839 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007241 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007668 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007325 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010016 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006417 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009872 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013050 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017751 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014550 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023887 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026914 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022574 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007151 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007811 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021137 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007562 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009551 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012407 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006767 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017659 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007891 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.016869 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.006215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4582 %
Double Excitation Contribution (+/-): 0.7451 % / 1.7968 %
||T1||/||T2|| : 6.1921
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 | | 0.620712 |
| 2 3 | 2 1 | 41 | | -0.294738 |
| 3 2 | 1 1 | 25 | | -0.620543 |
| 3 2 | 2 1 | 26 | | 0.294662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006549 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006551 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006930 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006930 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006932 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006932 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007153 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007383 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007821 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007469 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010215 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006540 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016896 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025281 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027757 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023222 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010854 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015311 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020639 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006835 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007483 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009516 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007600 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009192 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008065 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009915 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006766 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007421 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007177 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006602 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007286 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018688 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020328 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012149 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012729 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011670 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012186 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008749 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009441 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009841 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010785 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.011360 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011821 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010857 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015316 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020645 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015281 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009518 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009195 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009918 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007178 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006600 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007284 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013456 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015277 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021851 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022073 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024448 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018351 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020163 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009945 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010039 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012772 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013213 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.017297 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.018040 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007155 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013460 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021856 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024454 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020169 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007791 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011194 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010846 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010915 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007332 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008488 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018683 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020323 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012145 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012725 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011667 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012182 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008746 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009438 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009839 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010782 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.011358 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011818 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007791 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011191 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010844 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010912 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007331 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008486 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007385 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007823 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007470 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010218 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006542 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010043 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013217 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018044 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016900 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025287 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027764 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023228 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006837 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007485 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022078 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007602 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009948 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012775 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006767 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018357 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008068 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017301 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.006377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3986 %
Double Excitation Contribution (+/-): 0.8044 % / 1.7970 %
||T1||/||T2|| : 6.1189
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 | | 0.319425 |
| 2 3 | 2 1 | 41 | | 0.596061 |
| 3 2 | 1 1 | 25 | | 0.319341 |
| 3 2 | 2 1 | 26 | | 0.595907 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006545 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006804 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006807 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006547 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008911 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015135 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016542 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012539 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.008014 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011763 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.007016 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009589 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.016580 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.018034 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.011314 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012059 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013829 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019141 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020245 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021752 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.014496 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019556 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008901 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008904 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.012594 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.013084 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015757 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016540 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011507 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012449 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006721 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006996 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.008017 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011766 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006649 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | 0.006991 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.007363 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010961 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011419 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023218 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013829 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019145 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021760 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019563 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008906 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.013087 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016543 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007822 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023215 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013247 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013615 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014727 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011529 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010686 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.006956 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009502 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010460 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.011284 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011836 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | -0.007406 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.008042 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008921 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009807 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010959 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011416 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007826 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013251 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014730 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010688 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.007018 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009591 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015416 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021559 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024818 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021894 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009673 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.014887 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018922 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011505 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012446 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006719 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006994 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006648 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | 0.006990 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.007362 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015417 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021554 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024809 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021885 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009671 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.014884 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018918 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006958 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010463 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008916 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015140 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016546 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012541 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.016586 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.018041 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.011317 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012063 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.011286 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011839 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | -0.007408 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.008043 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008923 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009809 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013618 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020252 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008903 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.012596 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011532 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.014502 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009505 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006452
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 : -107.2257716774333716
Iter. 1: Coupled cluster CCSD energy : -107.2188456101005869
Iter. 2: Coupled cluster CCSD energy : -107.2219416716989144
Iter. 3: Coupled cluster CCSD energy : -107.2233923869706729
Iter. 4: Coupled cluster CCSD energy : -107.2232890638169494
Iter. 5: Coupled cluster CCSD energy : -107.2232613333304556
Iter. 6: Coupled cluster CCSD energy : -107.2232533586125811
Iter. 7: Coupled cluster CCSD energy : -107.2232474857711964
Iter. 8: Coupled cluster CCSD energy : -107.2232449746710188
Iter. 9: Coupled cluster CCSD energy : -107.2232452287321252
Iter. 10: Coupled cluster CCSD energy : -107.2232452441604096
Iter. 11: Coupled cluster CCSD energy : -107.2232452851556133
Iter. 12: Coupled cluster CCSD energy : -107.2232452915890093
CCSD energy converged to within 0.10D-07 is -107.223245291589
Final 2-norm of the CC vector function: 9.98540000D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.2257716774
Total CCSD energy: -107.2232452916
+--------------------------------------------+
! 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 0.2785548381 7.5798627236
2 0.3567373641 9.7073174777
3 0.3615712821 9.8388550758
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944690453469221
@@ 1 2 -106.866507927447117
@@ 1 3 -106.861674009514118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4593 %
Double Excitation Contribution : 4.5407 %
||T1||/||T2|| : 4.5851
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 | | 0.830079 |
| 1 1 | 2 4 | 86 | | 0.335960 |
| 1 1 | 3 4 | 87 | | 0.291858 |
| 1 1 | 4 4 | 88 | | -0.222450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 92 57 | 4243 | 0.008525 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | 5007 | 0.017251 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | 5208 | -0.013092 |
| 1 1 1 1 | 19 1 4 3 | 103 57 | 5310 | 0.008834 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | 3630 | 0.013818 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | 3632 | -0.017162 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | 3634 | 0.020109 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | 3639 | -0.022149 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | 3724 | -0.008910 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | 3641 | -0.016583 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | 3642 | 0.011000 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | 3645 | 0.014234 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.012770 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.011541 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.041530 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.030838 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.014004 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.036626 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | 4741 | -0.025457 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.026906 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.036500 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | 5035 | 0.019350 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | 5441 | 0.014182 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.018138 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | 4272 | -0.011700 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.014484 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | 4742 | -0.011055 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | 4839 | -0.010826 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | 4937 | 0.014431 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.012454 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | 4273 | -0.012353 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.014391 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | 4840 | -0.008980 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | 4938 | 0.014394 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | 4093 | 0.008954 |
| 1 1 1 1 | 8 4 4 4 | 92 88 | 4274 | 0.008997 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | 4648 | -0.009345 |
| 1 1 1 1 | 15 4 4 4 | 99 88 | 4939 | -0.009686 |
| 2 1 2 1 | 8 1 1 3 | 120 57 | 7197 | 0.008537 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | 7438 | 0.018975 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | 6413 | -0.020859 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.036799 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.042371 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.042070 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | 7106 | -0.023946 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | 7225 | 0.034091 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.040430 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | 7588 | 0.012757 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.014018 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.017271 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.016174 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | 7107 | -0.010064 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | 7226 | 0.013338 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | 7346 | 0.016616 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | 0.013846 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | 6642 | -0.013466 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.017066 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | 7227 | 0.013919 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | 7347 | 0.012863 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | 6529 | -0.009455 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | 6643 | 0.010959 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | 6758 | 0.011396 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | 7228 | -0.009706 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | 7348 | -0.010343 |
| 3 1 3 1 | 8 1 1 3 | 135 57 | 9102 | 0.008537 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | 9373 | 0.018975 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | 8213 | -0.020859 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.036799 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.042371 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.042070 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | 8996 | -0.023946 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | 9130 | 0.034091 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.040430 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | 9538 | 0.012757 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.014018 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.017271 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.016174 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | 8997 | -0.010064 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | 9131 | 0.013338 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | 9266 | 0.016616 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | 0.013846 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | 8472 | -0.013466 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.017066 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | 9132 | 0.013919 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | 9267 | 0.012863 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | 8344 | -0.009455 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | 8473 | 0.010959 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | 8603 | 0.011396 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | 9133 | -0.009706 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | 9268 | -0.010343 |
| 1 2 2 1 | 1 10 1 3 | 61 40 | 12023 | 0.009778 |
| 1 3 3 1 | 1 10 1 3 | 67 40 | 16869 | 0.009778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.008524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5218 %
Double Excitation Contribution : 4.4782 %
||T1||/||T2|| : 4.6185
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 | | -0.580862 |
| 2 2 | 2 1 | 114 | | 0.338464 |
| 3 3 | 1 1 | 128 | | 0.580862 |
| 3 3 | 2 1 | 129 | | -0.338464 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.042453 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.042453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5732 %
Double Excitation Contribution : 4.4268 %
||T1||/||T2|| : 4.6465
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 | | 0.269949 |
| 1 1 | 2 4 | 86 | | -0.784113 |
| 1 1 | 3 4 | 87 | | 0.352336 |
| 1 1 | 4 4 | 88 | | 0.197787 |
| 1 1 | 6 4 | 90 | | -0.219857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.046999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195523
Printed all double excitations greater than 0.042080
--------------------------
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 0.2767142587 7.5297780085
2 0.3458090560 9.4099430860
3 0.3578771968 9.7383339031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.946531032937202
@@ 1 2 -106.877436235591745
@@ 1 3 -106.865368094751318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3703 %
Double Excitation Contribution (+/-): 0.4857 % / 1.1440 %
||T1||/||T2|| : 7.7693
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 | | 0.833968 |
| 1 1 | 2 4 | 86 | | 0.351735 |
| 1 1 | 3 4 | 87 | | 0.292844 |
| 1 1 | 4 4 | 88 | | -0.236053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005828 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005797 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.010233 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005934 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008671 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006139 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006634 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006467 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.008409 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.009953 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011096 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008302 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.005497 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.007139 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005429 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.006010 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.020521 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.015189 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007141 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.018199 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.012814 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.013507 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018219 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.009726 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007118 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.008062 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006515 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007346 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.005742 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005709 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007495 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006694 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.005550 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007022 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007104 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005829 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009528 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008544 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.010631 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015095 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018738 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.017665 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.021358 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.017383 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.021301 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009146 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012058 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.014110 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.017160 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016632 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.020347 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005604 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006418 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005372 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007705 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.007134 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.009164 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006474 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008667 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005313 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.005573 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007004 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007073 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008745 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.005517 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007050 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005460 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006753 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007043 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.008669 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005967 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007015 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006471 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.005968 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006059 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005136 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005561 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009528 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008544 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.010631 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015095 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018738 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.017665 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.021358 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.017383 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.021301 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009146 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012058 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.014110 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.017160 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016632 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.020347 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005604 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006418 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005372 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007705 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.007134 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.009164 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006474 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008667 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005313 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.005573 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007004 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007073 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008745 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.005517 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007050 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005460 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006753 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007043 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.008669 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005967 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007015 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006471 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.005968 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006059 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005136 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.005106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.4736 % / 0.8246 %
||T1||/||T2|| : 8.7196
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 | | 0.545154 |
| 2 2 | 2 1 | 114 | | -0.370993 |
| 3 3 | 1 1 | 128 | | 0.545154 |
| 3 3 | 2 1 | 129 | | -0.370993 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005116 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.004808 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005731 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.004681 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007676 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.004894 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.004906 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009974 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010592 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006545 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005814 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.006936 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.007509 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.004906 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.005263 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007052 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007933 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005237 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005625 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005339 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006563 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006076 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007261 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007119 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008064 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005191 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.005736 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.005116 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004808 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005731 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.004681 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007676 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.004894 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.004906 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009974 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010592 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006545 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.005814 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.006936 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.007509 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.004906 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005263 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007052 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007933 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005237 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005625 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.005339 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006563 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006076 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007261 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007119 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008064 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.005191 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.005736 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009027 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015552 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014633 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008817 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.012831 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017142 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007718 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008271 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005513 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008905 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010719 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.004743 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012141 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014320 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007204 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013723 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.012374 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012202 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011382 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006104 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.006947 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.008340 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.009672 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011008 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013073 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014320 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007204 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014411 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010144 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006072 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010613 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006487 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006508 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.006802 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006835 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007995 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013723 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.012374 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010144 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006072 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006800 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | -0.004603 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.012202 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011382 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010613 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006487 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | -0.004603 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006343 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006104 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.006947 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.008340 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009672 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.006508 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006802 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011008 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013073 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006835 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007995 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009027 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.015552 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014633 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008817 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.012831 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.017142 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.007718 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008271 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005513 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.008905 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010719 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.004743 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006196 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006759 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004660 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006759 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004660 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006196 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006759 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004660 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006759 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.004557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.4688 % / 1.0941 %
||T1||/||T2|| : 7.9361
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 | | 0.290004 |
| 1 1 | 2 4 | 86 | | -0.787414 |
| 1 1 | 3 4 | 87 | | 0.374048 |
| 1 1 | 4 4 | 88 | | 0.210072 |
| 1 1 | 6 4 | 90 | | -0.257968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005350 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009606 |
| 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.005004 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.008506 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.005847 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | 0.006108 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.005944 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.007977 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.008912 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.010595 |
| 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | 0.005174 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.006789 |
| 1 1 1 1 | 2 16 4 3 | 86 72 | (-) 3727 | 0.005989 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006603 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.007577 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.005388 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.006550 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.006466 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.006257 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019294 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.013580 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.007806 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.015943 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.015223 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.013559 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.015955 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007800 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006710 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008690 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006612 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007916 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006384 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.006357 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007928 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006118 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.005761 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009035 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006074 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006614 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.007113 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.007256 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006726 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.007531 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005236 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.005981 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.005912 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007005 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007607 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.010156 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.013379 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.016341 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.017189 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.021433 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.014059 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.017384 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.009532 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.012360 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.010902 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.014018 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017245 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020588 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.005334 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.006036 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006819 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007945 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.008565 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.009759 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007506 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.008810 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005398 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005862 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007055 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007972 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009426 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.005423 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.005100 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005077 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005074 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.007176 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005869 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007154 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009035 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006074 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006614 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.007113 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.007256 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006726 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.007531 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005236 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.005981 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.005912 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007005 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007607 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.010156 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.013379 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.016341 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.017189 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.021433 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.014059 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.017384 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.009532 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.012360 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.010902 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.014018 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017245 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020588 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.005334 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.006036 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006819 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007945 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.008565 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.009759 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007506 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.008810 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005398 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005862 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007055 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007972 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009426 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.005423 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.005100 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005077 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.005074 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.007176 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005869 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.005001
*******************************************************************************
--------------------------
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 0.2897892821 7.8855674955
2 0.3476776595 9.4607903748
3 0.3722468731 10.1293526859
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.933456009477979
@@ 2 2 -106.875567632056473
@@ 2 3 -106.850998418450729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3230 %
Double Excitation Contribution : 4.6770 %
||T1||/||T2|| : 4.5145
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 | | 0.834809 |
| 1 2 | 2 1 | 62 | | 0.336547 |
| 1 2 | 3 1 | 63 | | 0.280606 |
| 1 2 | 4 1 | 64 | | -0.223488 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047996 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.054027 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.054097 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5367 %
Double Excitation Contribution : 4.4633 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.817117 |
| 2 1 | 2 4 | 47 | | -0.483154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.044177 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.042850 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.042328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5256 %
Double Excitation Contribution : 4.4744 %
||T1||/||T2|| : 4.6205
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 | | -0.275437 |
| 1 2 | 2 1 | 62 | | 0.805642 |
| 1 2 | 3 1 | 63 | | -0.360778 |
| 1 2 | 4 1 | 64 | | -0.209850 |
| 1 2 | 6 1 | 66 | | 0.217124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.055384 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.046001 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.053295 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.042915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042306
*******************************************************************************
--------------------------
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 0.2865009173 7.7960865372
2 0.3453771084 9.3981891940
3 0.3690052019 10.0411423239
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.936744374286164
@@ 2 2 -106.877868183187601
@@ 2 3 -106.854240089706906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1354 %
||T1||/||T2|| : 8.0788
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 | | 0.832494 |
| 1 2 | 2 1 | 62 | | 0.360927 |
| 1 2 | 3 1 | 63 | | 0.277123 |
| 1 2 | 4 1 | 64 | | -0.250766 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.026212 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.025692 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.025839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4583 %
Double Excitation Contribution (+/-): 0.4430 % / 1.0987 %
||T1||/||T2|| : 7.9915
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 | | 0.815259 |
| 2 1 | 2 4 | 47 | | -0.502991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008638 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006362 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009370 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005753 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005755 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006516 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | -0.005783 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.008502 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.013993 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013404 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.017030 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.008703 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006831 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009216 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009887 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017108 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.016826 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.021442 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.015005 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.019389 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009841 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012410 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | 0.012763 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.015646 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.016981 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020238 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005495 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006115 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.008893 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010287 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.015105 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017577 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018236 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.021426 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.016266 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.019374 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009609 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012233 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.012694 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.015564 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016851 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020183 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005391 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006115 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.006002 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.005918 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.006258 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.011987 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.009089 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010882 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.007062 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007639 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.010856 |
| 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.005783 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009369 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005215 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005790 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009489 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | -0.009831 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | 0.010747 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | -0.005513 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.007455 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.005887 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | 0.006002 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.006826 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.006150 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.005427 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.021090 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010305 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007840 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.012115 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.008226 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.012992 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005671 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007064 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | -0.008620 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | 0.010457 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009460 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.011319 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005278 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006282 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009483 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011205 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.010255 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.012377 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.010880 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.012884 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005261 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006905 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | -0.008594 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | 0.010291 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009295 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.011345 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.014424 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.007560 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.017183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.004967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5264 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1079 %
||T1||/||T2|| : 8.1770
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 | | -0.317269 |
| 1 2 | 2 1 | 62 | | 0.788685 |
| 1 2 | 3 1 | 63 | | -0.367345 |
| 1 2 | 4 1 | 64 | | -0.232256 |
| 1 2 | 6 1 | 66 | | 0.243242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.025196 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.025825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024278
*******************************************************************************
--------------------------
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 0.2897892821 7.8855674955
2 0.3476776595 9.4607903748
3 0.3722468731 10.1293526859
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.933456009477979
@@ 3 2 -106.875567632056473
@@ 3 3 -106.850998418450715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3230 %
Double Excitation Contribution : 4.6770 %
||T1||/||T2|| : 4.5145
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 | | 0.834809 |
| 1 3 | 2 1 | 68 | | 0.336547 |
| 1 3 | 3 1 | 69 | | 0.280606 |
| 1 3 | 4 1 | 70 | | -0.223488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047996 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.054027 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.054097 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5367 %
Double Excitation Contribution : 4.4633 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.817117 |
| 3 1 | 2 4 | 47 | | -0.483154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.042850 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.044177 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.042328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5256 %
Double Excitation Contribution : 4.4744 %
||T1||/||T2|| : 4.6205
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 | | -0.275437 |
| 1 3 | 2 1 | 68 | | 0.805642 |
| 1 3 | 3 1 | 69 | | -0.360778 |
| 1 3 | 4 1 | 70 | | -0.209850 |
| 1 3 | 6 1 | 72 | | 0.217124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.042915 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.055384 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.046001 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.053295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042306
*******************************************************************************
--------------------------
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 0.2865009173 7.7960865372
2 0.3453771084 9.3981891940
3 0.3690052019 10.0411423239
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.936744374286150
@@ 3 2 -106.877868183187616
@@ 3 3 -106.854240089706906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4910 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1354 %
||T1||/||T2|| : 8.0788
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 | | 0.832494 |
| 1 3 | 2 1 | 68 | | 0.360927 |
| 1 3 | 3 1 | 69 | | 0.277123 |
| 1 3 | 4 1 | 70 | | -0.250766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.026212 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.025692 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.025839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4583 %
Double Excitation Contribution (+/-): 0.4430 % / 1.0987 %
||T1||/||T2|| : 7.9915
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 | | 0.815259 |
| 3 1 | 2 4 | 47 | | -0.502991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008638 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006362 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009369 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005755 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005753 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006516 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | -0.005783 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.008502 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.013993 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013404 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.017030 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.008703 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006831 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010287 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017577 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.021426 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.019374 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012233 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.015564 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020183 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006115 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009216 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009887 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017108 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.016826 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.021442 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015005 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.019389 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009841 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012410 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.012763 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.015646 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016981 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020238 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005495 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006115 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.006002 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.005918 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.006258 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.011987 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.009089 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010882 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.007062 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007639 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.010856 |
| 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.005783 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005790 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009489 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006282 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011205 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009370 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005215 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | -0.009831 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | 0.010747 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | -0.005513 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.007455 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.005887 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | 0.006002 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.006826 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.006150 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.005427 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.021090 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.014424 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.007560 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.017183 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.012377 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.012884 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006905 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | 0.010291 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.011345 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010305 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007840 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.012115 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.008226 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.012992 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005671 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007064 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | -0.008620 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | 0.010457 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009460 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.011319 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005278 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009483 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.010255 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.010880 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.008893 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.015105 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.018236 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.016266 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005261 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | 0.008594 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009295 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009609 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | -0.012694 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.016851 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.004967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5264 %
Double Excitation Contribution (+/-): 0.3657 % / 1.1079 %
||T1||/||T2|| : 8.1770
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 | | -0.317269 |
| 1 3 | 2 1 | 68 | | 0.788685 |
| 1 3 | 3 1 | 69 | | -0.367345 |
| 1 3 | 4 1 | 70 | | -0.232256 |
| 1 3 | 6 1 | 72 | | 0.243242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.025196 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.025825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024278
*******************************************************************************
--------------------------
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 0.3567366770 9.7072987788
2 0.3581079745 9.7446136825
3 0.4384572195 11.9310278589
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.866508614621353
@@ 4 2 -106.865137317100704
@@ 4 3 -106.784788072110487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3525 %
Double Excitation Contribution : 4.6475 %
||T1||/||T2|| : 4.5295
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 | | 0.580341 |
| 2 3 | 2 1 | 41 | | -0.338167 |
| 3 2 | 1 1 | 25 | | 0.580341 |
| 3 2 | 2 1 | 26 | | -0.338167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013240 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013240 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014402 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014272 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014272 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014402 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008823 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011303 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012576 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016588 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010554 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019619 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032260 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038251 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.035299 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018989 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.027864 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.036762 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009155 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009238 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.012102 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.009803 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012365 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018037 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017774 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018829 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013933 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014998 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023792 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.016124 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016987 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014181 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015523 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.017198 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018989 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.027864 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.036762 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009155 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.010499 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012365 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018037 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017774 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018829 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.013933 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014998 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016990 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026895 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031270 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.028262 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015493 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.021444 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028400 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010402 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.010499 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008823 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.011303 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016990 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026895 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031270 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.028262 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.009238 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013304 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020494 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.021723 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022175 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010257 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.017254 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019832 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.023792 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016124 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.016987 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014181 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015523 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.017198 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013304 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020494 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.021723 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022175 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010257 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.017254 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.019832 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012576 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016588 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010554 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015493 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.021444 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028400 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019619 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032260 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038251 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.035299 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.012102 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.009803 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.008623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5852 %
Double Excitation Contribution : 4.4148 %
||T1||/||T2|| : 4.6531
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 | | 0.582309 |
| 2 3 | 2 1 | 41 | | -0.336591 |
| 3 2 | 1 1 | 25 | | -0.582308 |
| 3 2 | 2 1 | 26 | | 0.336591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013292 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013292 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014476 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014476 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008530 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008530 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014476 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008530 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014476 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008530 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008781 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011321 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012579 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016635 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010577 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016783 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030634 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.037692 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.034808 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018945 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.027744 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.036722 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009137 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009184 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.012084 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.009760 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011891 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017334 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017407 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018391 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013923 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015070 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023899 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.016170 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.017050 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014232 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015584 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.017260 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.008408 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018945 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.027744 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.036722 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009137 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.010477 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011891 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017334 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017407 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018391 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.013923 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015070 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.016783 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026675 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.031184 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.028217 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015536 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.021539 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.028562 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010381 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.010477 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008781 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.011321 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016783 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026675 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031184 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.028217 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.009184 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017334 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020351 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021090 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010012 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.016846 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019473 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.023899 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016170 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.017050 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014232 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015584 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.017260 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.008408 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017334 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.020351 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021090 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010012 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016846 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019473 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012579 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016635 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010577 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015536 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.021539 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028562 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016783 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030634 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.037692 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.034808 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.012084 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.009760 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.008405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4430 %
Double Excitation Contribution : 4.5570 %
||T1||/||T2|| : 4.5765
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 | | 0.360139 |
| 2 3 | 2 1 | 41 | | 0.562700 |
| 3 2 | 1 1 | 25 | | 0.360149 |
| 3 2 | 2 1 | 26 | | 0.562716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012826 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012826 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008800 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.008916 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014012 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013821 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.008916 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013821 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008799 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014011 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.010702 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012120 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017467 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.024262 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.020240 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012400 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.016538 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024115 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.015943 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.010627 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021823 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.016037 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008741 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012413 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028916 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.028849 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.029645 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014194 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.022092 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.026555 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012850 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.009471 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.012804 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.009696 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.008560 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012509 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011878 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.016253 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.009700 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.010263 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010666 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.010495 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010443 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012400 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.016538 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024114 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.010752 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012313 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.017299 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.008819 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.012413 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028915 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.028848 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.029645 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014194 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.022092 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.026554 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010386 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013259 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.019809 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.015114 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010092 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.012181 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018868 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016969 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.012117 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014500 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.017300 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.008819 |
| 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | -0.008604 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010386 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013259 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.019808 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.015113 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.015943 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.010627 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.015800 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033438 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.035908 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.035838 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017696 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.027967 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.034705 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.016254 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.009700 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.010263 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010666 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.010495 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010443 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.010752 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012313 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.015800 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033438 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.035909 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.035839 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017696 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.027967 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.034706 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010702 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010091 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.012181 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018868 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012119 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017467 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.024261 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.020240 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.021823 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.016037 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016969 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.012117 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014499 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008741 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012508 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011878 |
| 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | -0.008604 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012849 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.009471 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.012804 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.009695 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.008560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.008539
*******************************************************************************
--------------------------
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 0.3528685237 9.6020409732
2 0.3575649174 9.7298363480
3 0.4362832165 11.8718702298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.870376767917989
@@ 4 2 -106.865680374166956
@@ 4 3 -106.786962075044514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.3176 % / 1.0805 %
||T1||/||T2|| : 8.3980
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 | | 0.574006 |
| 2 3 | 2 1 | 41 | | -0.357962 |
| 3 2 | 1 1 | 25 | | 0.574005 |
| 3 2 | 2 1 | 26 | | -0.357963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006538 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006538 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007013 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007126 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007126 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007013 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005586 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.004915 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006211 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.004816 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008201 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005224 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008175 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014975 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018500 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017132 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009352 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.013737 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018170 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.004900 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.005458 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006500 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005247 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007262 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005359 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008467 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005752 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009150 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005811 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007205 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006422 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007911 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010041 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011801 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007020 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008006 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007360 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008435 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005615 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007004 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006310 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007685 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007359 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008535 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009352 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.013737 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018171 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.004852 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.005613 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006930 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007262 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008467 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009150 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007205 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007911 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006516 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006930 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012111 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011631 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014956 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010438 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013580 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006399 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007608 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008513 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.010528 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011519 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014001 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.004888 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005559 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.004852 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005613 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005586 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006516 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012111 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014956 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013580 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.004900 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008963 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010755 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011046 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005386 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009028 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010533 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010041 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011801 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007020 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008006 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007360 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008435 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005615 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007004 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006310 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007685 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007359 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008535 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008963 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010755 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011046 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005386 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009028 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010533 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004915 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006211 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.004816 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008201 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005224 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007608 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.010528 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014001 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008175 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014975 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018500 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017132 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005458 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006500 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005247 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.004888 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005559 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011631 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005359 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006399 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.008513 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005811 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010438 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005752 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011519 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5228 %
Double Excitation Contribution (+/-): 0.3320 % / 1.1452 %
||T1||/||T2|| : 8.1667
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 | | 0.589467 |
| 2 3 | 2 1 | 41 | | -0.343434 |
| 3 2 | 1 1 | 25 | | -0.589466 |
| 3 2 | 2 1 | 26 | | 0.343434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006739 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006739 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007239 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007239 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007239 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007239 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005740 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005050 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006388 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.004942 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008420 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005356 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.009854 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016263 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019356 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017879 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009652 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014182 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018723 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005138 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006169 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.005009 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007259 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.005425 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008219 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005917 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008970 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005927 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006862 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006355 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007442 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010282 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012101 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007188 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008195 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007523 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008634 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005770 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007201 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006478 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007885 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007532 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008739 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009652 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014182 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018723 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.005351 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007456 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007259 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008219 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008970 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006862 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007442 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.006809 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007456 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012586 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012320 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015453 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011033 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013974 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006787 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007805 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008939 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010751 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012023 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014312 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005306 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005351 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005740 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006809 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012586 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015453 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013974 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006576 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010140 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010937 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011110 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005237 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008812 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010180 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010282 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012101 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007188 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008195 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007523 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008634 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005770 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007201 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006478 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007885 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007532 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008739 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006576 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010140 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010937 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011110 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005237 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008812 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010180 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005050 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006388 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.004942 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008420 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005356 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007805 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.010751 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014312 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009854 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016263 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019356 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017880 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005138 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006170 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005009 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005306 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012320 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005425 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006787 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.008939 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005927 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011033 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005917 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012023 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.004862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5181 %
Double Excitation Contribution (+/-): 0.3612 % / 1.1207 %
||T1||/||T2|| : 8.1536
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 | | 0.389185 |
| 2 3 | 2 1 | 41 | | 0.552642 |
| 3 2 | 1 1 | 25 | | 0.389192 |
| 3 2 | 2 1 | 26 | | 0.552654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006284 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006284 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006730 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006886 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006886 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006730 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.005768 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005580 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011022 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013124 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011546 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006690 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.009047 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012986 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007832 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005213 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009134 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010782 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006744 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007905 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008268 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010791 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011560 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014053 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008157 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013327 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005938 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006933 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008480 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.010624 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010572 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013006 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.004906 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005353 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007515 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008692 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005245 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005539 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005687 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.005632 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005641 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006690 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.009047 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012985 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.005289 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006015 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007324 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008527 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013277 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008268 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010791 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.014053 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013327 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006933 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.010624 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013006 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013277 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009132 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009530 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010736 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008980 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008926 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005456 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.005488 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.006748 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008470 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010174 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007293 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008367 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.005968 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.005781 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007140 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007324 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008527 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009132 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.010736 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008926 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007832 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005213 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009441 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013657 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017541 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016549 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008678 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.013561 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017034 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007515 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008693 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005245 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005539 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005688 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.005633 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005641 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.005290 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006015 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009441 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013658 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017542 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016550 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008678 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.013562 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017035 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.005768 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005455 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006748 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010174 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005580 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011022 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.013124 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011546 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009134 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010782 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006744 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007905 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007293 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008367 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.005968 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005780 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007140 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009530 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011560 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005937 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.005488 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008479 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008980 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008157 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008470 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010572 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.004906 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.004869
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 : -107.2232452915890093
Iter. 1: Coupled cluster CC3 energy : -107.2319298781825836
Iter. 2: Coupled cluster CC3 energy : -107.2314366242555081
Iter. 3: Coupled cluster CC3 energy : -107.2315385512503809
Iter. 4: Coupled cluster CC3 energy : -107.2315910681491857
Iter. 5: Coupled cluster CC3 energy : -107.2315943930116617
Iter. 6: Coupled cluster CC3 energy : -107.2315901447214372
Iter. 7: Coupled cluster CC3 energy : -107.2315904741298169
Iter. 8: Coupled cluster CC3 energy : -107.2315907654986802
Iter. 9: Coupled cluster CC3 energy : -107.2315906975339317
Iter. 10: Coupled cluster CC3 energy : -107.2315907194928570
Iter. 11: Coupled cluster CC3 energy : -107.2315907224221831
CC3 energy converged to within 0.10D-07 is -107.231590722422
Final 2-norm of the CC vector function: 3.41623429D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.2232452916
Total CC3 energy: -107.2315907224
+--------------------------------------------+
! 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= 0.361571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751522162 7.4872726716
2 0.3569937931 9.7142952650
3 0.3596917641 9.7877107891
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.956438506210702
@@ 1 2 -106.874596929307046
@@ 1 3 -106.871898958356709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5527 %
Double Excitation Contribution : 8.4473 %
||T1||/||T2|| : 3.2921
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 | | 0.814067 |
| 1 1 | 2 4 | 86 | | 0.322546 |
| 1 1 | 3 4 | 87 | | 0.293018 |
| 1 1 | 4 4 | 88 | | -0.214329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064978 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067314 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069492 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066243 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067314 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069492 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution : 7.1519 %
||T1||/||T2|| : 3.6031
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 | | -0.571165 |
| 2 2 | 2 1 | 114 | | 0.335741 |
| 3 3 | 1 1 | 128 | | 0.571165 |
| 3 3 | 2 1 | 129 | | -0.335741 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062753 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057190 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062753 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0675 %
Double Excitation Contribution : 7.9325 %
||T1||/||T2|| : 3.4068
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 | | 0.253545 |
| 1 1 | 2 4 | 86 | | -0.777409 |
| 1 1 | 3 4 | 87 | | 0.346786 |
| 1 1 | 4 4 | 88 | | 0.202681 |
| 1 1 | 6 4 | 90 | | -0.213571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071083 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056597 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.066978 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056597 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.066978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191904
Printed all double excitations greater than 0.056330
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= 0.359692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275156 7.487388
2 0.356997 9.714375
3 0.359695 9.787786
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 -106.871896179722512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5586 %
Double Excitation Contribution : 8.4414 %
||T1||/||T2|| : 3.2934
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 | | 0.814090 |
| 1 1 | 2 4 | 86 | | 0.322573 |
| 1 1 | 3 4 | 87 | | 0.293022 |
| 1 1 | 4 4 | 88 | | -0.214331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064946 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067273 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069459 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066216 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067273 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069459 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8517 %
Double Excitation Contribution : 7.1483 %
||T1||/||T2|| : 3.6041
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 | | -0.571195 |
| 2 2 | 2 1 | 114 | | 0.335716 |
| 3 3 | 1 1 | 128 | | 0.571195 |
| 3 3 | 2 1 | 129 | | -0.335716 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062725 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057178 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062725 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192719
Printed all double excitations greater than 0.053472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0725 %
Double Excitation Contribution : 7.9275 %
||T1||/||T2|| : 3.4080
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 | | 0.253581 |
| 1 1 | 2 4 | 86 | | -0.777429 |
| 1 1 | 3 4 | 87 | | 0.346788 |
| 1 1 | 4 4 | 88 | | 0.202683 |
| 1 1 | 6 4 | 90 | | -0.213571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071053 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056565 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.066949 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056565 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.066949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.191909
Printed all double excitations greater than 0.056312
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= 0.356997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275161 7.487517
2 0.356995 9.714342
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.874595225337742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5673 %
Double Excitation Contribution : 8.4327 %
||T1||/||T2|| : 3.2952
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 | | 0.814131 |
| 1 1 | 2 4 | 86 | | 0.322583 |
| 1 1 | 3 4 | 87 | | 0.293043 |
| 1 1 | 4 4 | 88 | | -0.214336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064900 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067207 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069406 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066173 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067207 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069406 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191382
Printed all double excitations greater than 0.058078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8564 %
Double Excitation Contribution : 7.1436 %
||T1||/||T2|| : 3.6053
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 | | -0.571231 |
| 2 2 | 2 1 | 114 | | 0.335690 |
| 3 3 | 1 1 | 128 | | 0.571231 |
| 3 3 | 2 1 | 129 | | -0.335690 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062690 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057153 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062690 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192724
Printed all double excitations greater than 0.053455
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275287 7.490937
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275287 7.490945
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 -106.956303532524444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8038 %
Double Excitation Contribution : 8.1962 %
||T1||/||T2|| : 3.3468
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 | | 0.815037 |
| 1 1 | 2 4 | 86 | | 0.323317 |
| 1 1 | 3 4 | 87 | | 0.293156 |
| 1 1 | 4 4 | 88 | | -0.214949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.063618 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065336 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.067902 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064952 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065336 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.067902 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.191629
Printed all double excitations greater than 0.057258
--------------------------
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= 0.357877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737356206 7.4487251451
2 0.3476981484 9.4613479046
3 0.3566549501 9.7050748771
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.957855101785796
@@ 1 2 -106.883892574045277
@@ 1 3 -106.874935772337125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6441 %
Double Excitation Contribution (+/-): 1.1588 % / 2.1971 %
||T1||/||T2|| : 5.3664
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 | | 0.829296 |
| 1 1 | 2 4 | 86 | | 0.340397 |
| 1 1 | 3 4 | 87 | | 0.297832 |
| 1 1 | 4 4 | 88 | | -0.229305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007800 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011370 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009483 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008537 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010632 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011958 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011929 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008599 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010267 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010327 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032627 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021698 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009209 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023090 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014640 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015253 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020066 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010019 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012143 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.009006 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008918 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008023 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010920 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007961 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009108 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008041 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008552 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010134 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018866 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021210 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030567 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034621 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031291 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035405 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029605 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033908 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011668 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014997 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018524 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021808 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018683 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022545 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008326 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010555 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013449 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011964 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014197 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010552 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013071 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008498 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007719 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009382 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007450 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011127 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012859 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009982 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011550 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011837 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013574 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007997 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009119 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008467 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008794 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008713 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010134 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018866 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021210 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030567 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034621 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031291 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035405 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029605 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033908 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011668 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014997 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018524 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021808 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018683 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022545 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008326 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010555 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013449 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011964 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014197 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010552 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013071 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008498 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007719 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009382 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007450 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011127 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012859 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009982 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011550 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011837 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013574 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007997 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009119 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008467 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008794 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.007328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7880 %
Double Excitation Contribution (+/-): 0.9508 % / 1.2612 %
||T1||/||T2|| : 6.6489
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 | | 0.544030 |
| 2 2 | 2 1 | 114 | | -0.366283 |
| 3 3 | 1 1 | 128 | | 0.544030 |
| 3 3 | 2 1 | 129 | | -0.366283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006173 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006648 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008222 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008440 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007590 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016614 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016626 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010238 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008498 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010129 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010553 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006684 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007015 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009040 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009926 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006448 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006815 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006415 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007687 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007107 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008395 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007872 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008787 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006180 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006173 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006648 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008222 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008440 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007590 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016614 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016626 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010238 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008498 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010129 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010553 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006684 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007015 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009040 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009926 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006448 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006815 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006415 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007687 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007107 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008395 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007872 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008787 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006180 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013677 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021891 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019925 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010166 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014948 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018678 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010511 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010788 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006240 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010234 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011480 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022873 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025158 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012104 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021734 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.019007 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018770 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016826 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007471 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008403 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010333 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011751 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012267 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014531 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025158 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012104 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023353 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014905 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008976 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015114 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009115 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007773 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008141 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007307 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008708 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021734 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019007 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014905 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008976 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008703 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018770 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016826 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015114 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009115 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007471 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008403 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010333 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011751 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007773 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008141 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012267 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014531 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007307 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008708 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013677 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021891 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019925 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010166 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014948 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018678 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010511 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010788 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006240 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010234 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011480 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006562 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007180 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007180 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006562 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007180 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.005949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9373 %
Double Excitation Contribution (+/-): 1.0508 % / 2.0119 %
||T1||/||T2|| : 5.6259
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 | | 0.273011 |
| 1 1 | 2 4 | 86 | | -0.785180 |
| 1 1 | 3 4 | 87 | | 0.366179 |
| 1 1 | 4 4 | 88 | | 0.215652 |
| 1 1 | 6 4 | 90 | | -0.249378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010691 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.009236 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007777 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009947 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010674 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.011365 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.011633 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.007367 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007972 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010733 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.029638 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019106 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.010001 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.019882 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.017655 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.015360 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017396 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007871 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013272 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009117 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009730 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.007224 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.007080 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008526 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009451 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009578 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007878 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007064 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.011827 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011937 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.012109 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.011824 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.011079 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011716 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007354 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007377 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.015746 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.019644 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025867 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.029647 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029293 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.034326 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023391 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027280 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.012080 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015331 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013847 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017315 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.019595 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.023043 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.008176 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.008939 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012962 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.014095 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.014388 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015494 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012160 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013514 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007398 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008651 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008855 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.010330 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007369 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007254 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.008598 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007732 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007235 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008060 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.009875 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007572 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009578 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007878 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007064 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.011827 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011937 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.012109 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.011824 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.011079 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011716 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007354 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007377 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.015746 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.019644 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025867 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.029647 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029293 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.034326 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023391 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027280 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.012080 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015331 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013847 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017315 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.019595 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.023043 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.008176 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.008939 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012962 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.014095 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.014388 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015494 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012160 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013514 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007398 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008651 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008855 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.010330 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007369 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007254 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.008598 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007732 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007235 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008060 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.009875 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.007000
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= 0.356655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273721 7.448332
2 0.347689 9.461090
3 0.356642 9.704711
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.874949126267921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6441 %
Double Excitation Contribution (+/-): 1.1588 % / 2.1971 %
||T1||/||T2|| : 5.3664
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 | | 0.829298 |
| 1 1 | 2 4 | 86 | | 0.340392 |
| 1 1 | 3 4 | 87 | | 0.297835 |
| 1 1 | 4 4 | 88 | | -0.229304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007800 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011370 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009483 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008537 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010632 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011958 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011929 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008599 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010267 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010327 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032627 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021698 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009209 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023091 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014640 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015253 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020066 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010019 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012143 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.009006 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008918 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008023 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010920 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007961 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009108 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008041 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008552 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010134 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018866 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021210 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030568 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034621 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031291 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035405 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029605 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033908 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011668 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014997 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018524 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021808 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018683 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022545 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008326 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010555 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013448 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011964 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014197 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010552 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013071 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008498 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007719 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009382 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007450 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011127 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012859 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009983 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011550 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011837 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013574 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007997 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009119 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008467 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008794 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008713 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010134 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018866 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021210 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030568 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034621 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031291 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035405 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029605 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033908 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011668 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014997 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018524 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021808 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018683 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022545 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008326 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010555 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013448 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011964 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014197 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010552 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013071 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008498 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007719 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009382 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007450 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011127 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012859 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009983 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011550 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011837 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013574 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007997 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009119 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008467 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008794 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.007328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7880 %
Double Excitation Contribution (+/-): 0.9508 % / 1.2612 %
||T1||/||T2|| : 6.6489
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 | | 0.544025 |
| 2 2 | 2 1 | 114 | | -0.366279 |
| 3 3 | 1 1 | 128 | | 0.544025 |
| 3 3 | 2 1 | 129 | | -0.366279 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006173 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006648 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008222 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008441 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007592 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016614 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016625 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010238 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008498 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010129 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010553 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006683 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007015 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009040 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009926 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006448 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006815 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006415 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007687 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007107 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008395 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007872 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008787 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006180 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006173 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006648 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008222 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008441 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007592 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016614 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016625 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010238 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008498 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010129 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010553 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006683 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007015 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009040 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009926 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006448 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006815 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006415 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007687 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007107 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008395 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007872 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008787 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006180 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013677 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021891 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019925 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010166 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014948 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018677 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010511 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010788 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006240 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010234 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011480 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022873 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025158 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012104 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021733 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.019007 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018770 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016826 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007471 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008403 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010333 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011751 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012267 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014531 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025158 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012104 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023353 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014905 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008976 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015114 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009114 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007772 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008141 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007307 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008708 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021733 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019007 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014905 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008976 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008703 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018770 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016826 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015114 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009114 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007471 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008403 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010333 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011751 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007772 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008141 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012267 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014531 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007307 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008708 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013677 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021891 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019925 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010166 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014948 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018677 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010511 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010788 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006240 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010234 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011480 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006562 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007180 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007180 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006562 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007180 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.005949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9373 %
Double Excitation Contribution (+/-): 1.0508 % / 2.0119 %
||T1||/||T2|| : 5.6259
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 | | 0.273002 |
| 1 1 | 2 4 | 86 | | -0.785176 |
| 1 1 | 3 4 | 87 | | 0.366173 |
| 1 1 | 4 4 | 88 | | 0.215654 |
| 1 1 | 6 4 | 90 | | -0.249375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010691 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.009236 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007777 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009947 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010674 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.011364 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.011633 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.007367 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007971 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010733 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.029638 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019106 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.010001 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.019882 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.017654 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.015360 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017396 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007871 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013272 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009117 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009730 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.007224 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.007080 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008526 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009451 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009578 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007878 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007063 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.011826 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011936 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.012108 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.011824 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.011079 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011716 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007353 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007377 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.015746 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.019644 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025867 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.029647 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029293 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.034326 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023391 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027279 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.012080 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015331 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013846 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017314 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.019595 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.023043 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.008176 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.008939 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012962 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.014095 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.014388 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015494 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012160 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013514 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007398 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008651 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008855 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.010330 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007369 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007254 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.008598 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007732 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007236 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008060 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.009875 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007572 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009578 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007878 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007063 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.011826 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011936 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.012108 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.011824 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.011079 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011716 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007353 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007377 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.015746 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.019644 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025867 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.029647 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029293 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.034326 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023391 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027279 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.012080 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015331 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013846 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017314 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.019595 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.023043 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.008176 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.008939 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012962 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.014095 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.014388 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015494 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012160 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013514 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007398 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008651 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008855 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.010330 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007369 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007254 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.008598 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007732 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007236 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008060 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.009875 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.007000
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= 0.347689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273750 7.449124
2 0.347692 9.461180
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.883898729017716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6591 %
Double Excitation Contribution (+/-): 1.1526 % / 2.1884 %
||T1||/||T2|| : 5.3788
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 | | 0.829355 |
| 1 1 | 2 4 | 86 | | 0.340425 |
| 1 1 | 3 4 | 87 | | 0.297874 |
| 1 1 | 4 4 | 88 | | -0.229317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007790 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.007315 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011371 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009481 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008527 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010623 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011952 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011931 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008602 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010223 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010290 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032538 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021657 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009196 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023068 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014632 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015247 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020061 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010022 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012112 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008991 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008910 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008021 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010891 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007946 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009100 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008039 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008531 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010132 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018769 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021115 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030436 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034492 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031185 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035302 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029521 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033825 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011656 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014985 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018506 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021788 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018682 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022544 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008293 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010511 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013402 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011927 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014161 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010523 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013042 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008491 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007717 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009381 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007420 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011086 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012819 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009951 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011517 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011809 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013548 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007989 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009111 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008443 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008776 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008699 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010132 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018769 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021115 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030436 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034492 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031185 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035302 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029521 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033825 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011656 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014985 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018506 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021788 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018682 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022544 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008293 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010511 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013402 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011927 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014161 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010523 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013042 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008491 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007717 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009381 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007420 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011086 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012819 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009951 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011517 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011809 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013548 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007989 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009111 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008443 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008776 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.007311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7942 %
Double Excitation Contribution (+/-): 0.9475 % / 1.2583 %
||T1||/||T2|| : 6.6584
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 | | 0.544066 |
| 2 2 | 2 1 | 114 | | -0.366279 |
| 3 3 | 1 1 | 128 | | 0.544066 |
| 3 3 | 2 1 | 129 | | -0.366279 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006166 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006643 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008219 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008411 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007570 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016573 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016584 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010220 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008481 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010109 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010534 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006673 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007006 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009029 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009915 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006442 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006809 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006412 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007683 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007102 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008390 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007868 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008784 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006178 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006166 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006643 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008219 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008411 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007570 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016573 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016584 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010220 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008481 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010109 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010534 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006673 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007006 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009029 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009915 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006442 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006809 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006412 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007683 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007102 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008390 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007868 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008784 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006178 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013640 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021848 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019897 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010160 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014940 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018672 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010492 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010773 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006236 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010228 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011477 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022799 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025090 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012070 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021686 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.018963 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018736 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016796 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007465 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008396 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010326 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011745 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012263 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014526 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025090 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012070 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023303 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014883 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008958 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015093 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009100 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007768 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008136 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007305 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008705 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021686 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.018963 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014883 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008958 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008697 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018736 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016796 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015093 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009100 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007900 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007465 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008396 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010326 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011745 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007768 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008136 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012263 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014526 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007305 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008705 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013640 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021848 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019897 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010160 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014940 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018672 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010492 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010773 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006236 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010228 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011477 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006561 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007178 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007178 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006561 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007178 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.005941
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273852 7.451895
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273853 7.451925
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 -106.957737504023299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7610 %
Double Excitation Contribution (+/-): 1.1090 % / 2.1300 %
||T1||/||T2|| : 5.4657
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 | | 0.829603 |
| 1 1 | 2 4 | 86 | | 0.340961 |
| 1 1 | 3 4 | 87 | | 0.297771 |
| 1 1 | 4 4 | 88 | | -0.229777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007729 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.007269 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011361 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009463 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008453 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010550 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011897 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011925 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008610 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009927 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010062 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.031933 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021389 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009120 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.022906 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014581 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015208 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020035 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010033 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011925 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008895 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008868 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008021 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010690 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007855 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009035 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008024 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008424 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010117 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018100 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020477 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029523 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033620 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.030463 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.034599 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.028923 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033249 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011570 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014894 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018354 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021640 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018644 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022512 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008072 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010208 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013106 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011685 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013933 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010329 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.012856 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008452 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007712 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009383 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007207 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.010779 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012527 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009717 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011286 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011598 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013349 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007925 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009049 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007220 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008286 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008667 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008606 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010117 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018100 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020477 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029523 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033620 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.030463 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.034599 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.028923 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033249 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011570 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014894 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018354 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021640 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018644 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022512 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008072 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010208 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013106 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011685 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013933 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010329 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.012856 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008452 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007712 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009383 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007207 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.010779 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012527 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009717 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011286 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011598 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013349 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007925 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009049 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007220 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008286 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008667 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.007199
*******************************************************************************
--------------------------
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= 0.372247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2888222905 7.8592543146
2 0.3457565819 9.4085151945
3 0.3725300867 10.1370593177
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.942768431944017
@@ 2 2 -106.885834140475211
@@ 2 3 -106.859060635768202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0245 %
Double Excitation Contribution : 7.9755 %
||T1||/||T2|| : 3.3968
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 | | 0.819048 |
| 1 2 | 2 1 | 62 | | 0.328929 |
| 1 2 | 3 1 | 63 | | 0.280105 |
| 1 2 | 4 1 | 64 | | -0.220471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063628 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065485 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062737 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072595 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076135 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0311 %
Double Excitation Contribution : 7.9689 %
||T1||/||T2|| : 3.3984
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 | | 0.802022 |
| 2 1 | 2 4 | 47 | | -0.475263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064742 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069717 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061318 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062863 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068554 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060182 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5601 %
Double Excitation Contribution : 7.4399 %
||T1||/||T2|| : 3.5272
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 | | -0.267270 |
| 1 2 | 2 1 | 62 | | 0.792773 |
| 1 2 | 3 1 | 63 | | -0.355547 |
| 1 2 | 4 1 | 64 | | -0.211798 |
| 1 2 | 6 1 | 66 | | 0.213076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.055896 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062914 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.076373 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.061956 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057335 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055201 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.064668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054552
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= 0.372530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288823 7.859266
2 0.345757 9.408531
3 0.372531 10.137076
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.859060033073519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0245 %
Double Excitation Contribution : 7.9755 %
||T1||/||T2|| : 3.3968
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 | | 0.819048 |
| 1 2 | 2 1 | 62 | | 0.328929 |
| 1 2 | 3 1 | 63 | | 0.280105 |
| 1 2 | 4 1 | 64 | | -0.220471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063628 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065485 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062737 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072595 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076135 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0311 %
Double Excitation Contribution : 7.9689 %
||T1||/||T2|| : 3.3984
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 | | 0.802022 |
| 2 1 | 2 4 | 47 | | -0.475263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064742 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069717 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061318 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062863 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068554 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060182 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5601 %
Double Excitation Contribution : 7.4399 %
||T1||/||T2|| : 3.5272
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 | | -0.267270 |
| 1 2 | 2 1 | 62 | | 0.792773 |
| 1 2 | 3 1 | 63 | | -0.355547 |
| 1 2 | 4 1 | 64 | | -0.211798 |
| 1 2 | 6 1 | 66 | | 0.213076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.055896 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062914 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.076373 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.061956 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057335 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055201 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.064668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054552
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= 0.345757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288830 7.859464
2 0.345781 9.409170
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.885810087146993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0871 %
Double Excitation Contribution : 7.9129 %
||T1||/||T2|| : 3.4114
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 | | 0.819332 |
| 1 2 | 2 1 | 62 | | 0.329034 |
| 1 2 | 3 1 | 63 | | 0.280211 |
| 1 2 | 4 1 | 64 | | -0.220534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063112 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065065 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062404 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072145 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.075761 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0990 %
Double Excitation Contribution : 7.9010 %
||T1||/||T2|| : 3.4142
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 | | 0.802379 |
| 2 1 | 2 4 | 47 | | -0.475368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064206 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069272 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060968 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062306 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068099 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059825 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056217
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288843 7.859806
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.942748149319371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2139 %
Double Excitation Contribution : 7.7861 %
||T1||/||T2|| : 3.4414
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 | | 0.819930 |
| 1 2 | 2 1 | 62 | | 0.329256 |
| 1 2 | 3 1 | 63 | | 0.280347 |
| 1 2 | 4 1 | 64 | | -0.220653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062068 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.064216 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061726 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071237 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.075001 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.072691 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.055815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055807
*******************************************************************************
--------------------------
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= 0.369005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865717218 7.7980132252
2 0.3439587593 9.3595939530
3 0.3696990761 10.0600236010
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.945019000636265
@@ 2 2 -106.887631963075336
@@ 2 3 -106.861891646354124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2562 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9790 %
||T1||/||T2|| : 5.9536
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 | | 0.829067 |
| 1 2 | 2 1 | 62 | | 0.353566 |
| 1 2 | 3 1 | 63 | | 0.280480 |
| 1 2 | 4 1 | 64 | | -0.245842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033131 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034418 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037582 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0491 %
Double Excitation Contribution (+/-): 0.9430 % / 2.0079 %
||T1||/||T2|| : 5.7348
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 | | 0.811278 |
| 2 1 | 2 4 | 47 | | -0.498603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034503 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3928 %
Double Excitation Contribution (+/-): 0.7246 % / 1.8826 %
||T1||/||T2|| : 6.1119
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 | | -0.305067 |
| 1 2 | 2 1 | 62 | | 0.787941 |
| 1 2 | 3 1 | 63 | | -0.364399 |
| 1 2 | 4 1 | 64 | | -0.235034 |
| 1 2 | 6 1 | 66 | | 0.240345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.035530 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032294
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= 0.369699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286578 7.798190
2 0.343966 9.359787
3 0.369705 10.060190
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.861885537651844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2562 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9790 %
||T1||/||T2|| : 5.9536
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 | | 0.829066 |
| 1 2 | 2 1 | 62 | | 0.353569 |
| 1 2 | 3 1 | 63 | | 0.280479 |
| 1 2 | 4 1 | 64 | | -0.245843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033131 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034418 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037582 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0491 %
Double Excitation Contribution (+/-): 0.9430 % / 2.0079 %
||T1||/||T2|| : 5.7348
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 | | 0.811278 |
| 2 1 | 2 4 | 47 | | -0.498603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034503 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3928 %
Double Excitation Contribution (+/-): 0.7246 % / 1.8826 %
||T1||/||T2|| : 6.1119
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 | | -0.305071 |
| 1 2 | 2 1 | 62 | | 0.787939 |
| 1 2 | 3 1 | 63 | | -0.364401 |
| 1 2 | 4 1 | 64 | | -0.235033 |
| 1 2 | 6 1 | 66 | | 0.240345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.035530 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032294
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= 0.343966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286563 7.797779
2 0.343968 9.359841
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 -106.887622877775144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2796 %
Double Excitation Contribution (+/-): 0.7569 % / 1.9635 %
||T1||/||T2|| : 5.9799
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 | | 0.829180 |
| 1 2 | 2 1 | 62 | | 0.353609 |
| 1 2 | 3 1 | 63 | | 0.280503 |
| 1 2 | 4 1 | 64 | | -0.245852 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034198 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037399 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution (+/-): 0.9329 % / 1.9908 %
||T1||/||T2|| : 5.7622
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 | | 0.811445 |
| 2 1 | 2 4 | 47 | | -0.498630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034283 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286541 7.797186
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.945049414399790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3304 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9302 %
||T1||/||T2|| : 6.0381
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 | | 0.829384 |
| 1 2 | 2 1 | 62 | | 0.353745 |
| 1 2 | 3 1 | 63 | | 0.280494 |
| 1 2 | 4 1 | 64 | | -0.245966 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033721 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037003 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032678
*******************************************************************************
--------------------------
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= 0.372247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2888222905 7.8592543146
2 0.3457565819 9.4085151945
3 0.3725300867 10.1370593177
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.942768431944032
@@ 3 2 -106.885834140475211
@@ 3 3 -106.859060635768216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0245 %
Double Excitation Contribution : 7.9755 %
||T1||/||T2|| : 3.3968
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 | | 0.819048 |
| 1 3 | 2 1 | 68 | | 0.328929 |
| 1 3 | 3 1 | 69 | | 0.280105 |
| 1 3 | 4 1 | 70 | | -0.220471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072595 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076135 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073586 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063628 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065485 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0311 %
Double Excitation Contribution : 7.9689 %
||T1||/||T2|| : 3.3984
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 | | 0.802022 |
| 3 1 | 2 4 | 47 | | -0.475263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062863 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068554 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060182 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064742 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069717 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061318 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5601 %
Double Excitation Contribution : 7.4399 %
||T1||/||T2|| : 3.5272
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 | | -0.267270 |
| 1 3 | 2 1 | 68 | | 0.792773 |
| 1 3 | 3 1 | 69 | | -0.355547 |
| 1 3 | 4 1 | 70 | | -0.211798 |
| 1 3 | 6 1 | 72 | | 0.213076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.055896 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055201 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.064668 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062914 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.076373 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.061956 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054552
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= 0.372530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288823 7.859266
2 0.345757 9.408531
3 0.372531 10.137076
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.859060033073533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0245 %
Double Excitation Contribution : 7.9755 %
||T1||/||T2|| : 3.3968
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 | | 0.819048 |
| 1 3 | 2 1 | 68 | | 0.328929 |
| 1 3 | 3 1 | 69 | | 0.280105 |
| 1 3 | 4 1 | 70 | | -0.220471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072595 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076135 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073586 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063628 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065485 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0311 %
Double Excitation Contribution : 7.9689 %
||T1||/||T2|| : 3.3984
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 | | 0.802022 |
| 3 1 | 2 4 | 47 | | -0.475263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062863 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068554 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060182 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064742 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069717 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061318 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5601 %
Double Excitation Contribution : 7.4399 %
||T1||/||T2|| : 3.5272
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 | | -0.267270 |
| 1 3 | 2 1 | 68 | | 0.792773 |
| 1 3 | 3 1 | 69 | | -0.355547 |
| 1 3 | 4 1 | 70 | | -0.211798 |
| 1 3 | 6 1 | 72 | | 0.213076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.055896 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055201 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.064668 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062914 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.076373 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.061956 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054552
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= 0.345757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288830 7.859464
2 0.345781 9.409170
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.885810087146993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0871 %
Double Excitation Contribution : 7.9129 %
||T1||/||T2|| : 3.4114
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 | | 0.819332 |
| 1 3 | 2 1 | 68 | | 0.329034 |
| 1 3 | 3 1 | 69 | | 0.280211 |
| 1 3 | 4 1 | 70 | | -0.220534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072145 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.075761 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073292 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063112 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065065 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0990 %
Double Excitation Contribution : 7.9010 %
||T1||/||T2|| : 3.4142
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 | | 0.802379 |
| 3 1 | 2 4 | 47 | | -0.475368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062306 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068099 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059825 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064206 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069272 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060968 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056217
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288843 7.859806
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.942748149319385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2139 %
Double Excitation Contribution : 7.7861 %
||T1||/||T2|| : 3.4414
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 | | 0.819930 |
| 1 3 | 2 1 | 68 | | 0.329256 |
| 1 3 | 3 1 | 69 | | 0.280347 |
| 1 3 | 4 1 | 70 | | -0.220653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071237 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.075001 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.072691 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.055815 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062068 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.064216 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055807
*******************************************************************************
--------------------------
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= 0.369005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865717218 7.7980132252
2 0.3439587593 9.3595939530
3 0.3696990761 10.0600236010
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.945019000636293
@@ 3 2 -106.887631963075336
@@ 3 3 -106.861891646354138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2562 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9790 %
||T1||/||T2|| : 5.9536
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 | | 0.829067 |
| 1 3 | 2 1 | 68 | | 0.353566 |
| 1 3 | 3 1 | 69 | | 0.280480 |
| 1 3 | 4 1 | 70 | | -0.245842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034418 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037582 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035718 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0491 %
Double Excitation Contribution (+/-): 0.9430 % / 2.0079 %
||T1||/||T2|| : 5.7348
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 | | 0.811278 |
| 3 1 | 2 4 | 47 | | -0.498603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034603 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3928 %
Double Excitation Contribution (+/-): 0.7246 % / 1.8826 %
||T1||/||T2|| : 6.1119
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 | | -0.305067 |
| 1 3 | 2 1 | 68 | | 0.787941 |
| 1 3 | 3 1 | 69 | | -0.364399 |
| 1 3 | 4 1 | 70 | | -0.235034 |
| 1 3 | 6 1 | 72 | | 0.240345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032354 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.035530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032294
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= 0.369699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286578 7.798190
2 0.343966 9.359787
3 0.369705 10.060190
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.861885537651858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2562 %
Double Excitation Contribution (+/-): 0.7648 % / 1.9790 %
||T1||/||T2|| : 5.9536
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 | | 0.829066 |
| 1 3 | 2 1 | 68 | | 0.353569 |
| 1 3 | 3 1 | 69 | | 0.280479 |
| 1 3 | 4 1 | 70 | | -0.245843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034418 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037582 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035718 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0491 %
Double Excitation Contribution (+/-): 0.9430 % / 2.0079 %
||T1||/||T2|| : 5.7348
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 | | 0.811278 |
| 3 1 | 2 4 | 47 | | -0.498603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034603 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3928 %
Double Excitation Contribution (+/-): 0.7246 % / 1.8826 %
||T1||/||T2|| : 6.1119
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 | | -0.305071 |
| 1 3 | 2 1 | 68 | | 0.787939 |
| 1 3 | 3 1 | 69 | | -0.364401 |
| 1 3 | 4 1 | 70 | | -0.235033 |
| 1 3 | 6 1 | 72 | | 0.240345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032354 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.035530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032294
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= 0.343966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286563 7.797779
2 0.343968 9.359841
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 -106.887622877775144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2796 %
Double Excitation Contribution (+/-): 0.7569 % / 1.9635 %
||T1||/||T2|| : 5.9799
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 | | 0.829180 |
| 1 3 | 2 1 | 68 | | 0.353609 |
| 1 3 | 3 1 | 69 | | 0.280503 |
| 1 3 | 4 1 | 70 | | -0.245852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034198 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037399 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution (+/-): 0.9329 % / 1.9908 %
||T1||/||T2|| : 5.7622
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 | | 0.811445 |
| 3 1 | 2 4 | 47 | | -0.498630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034379 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286541 7.797186
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.945049414399818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3304 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9302 %
||T1||/||T2|| : 6.0381
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 | | 0.829384 |
| 1 3 | 2 1 | 68 | | 0.353745 |
| 1 3 | 3 1 | 69 | | 0.280494 |
| 1 3 | 4 1 | 70 | | -0.245966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033721 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037003 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032678
*******************************************************************************
--------------------------
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= 0.438457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3570072263 9.7146608002
2 0.3584541589 9.7540338398
3 0.4383904398 11.9292106909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.874583496134846
@@ 4 2 -106.873136563510428
@@ 4 3 -106.793200282640086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7147 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 | | 0.569744 |
| 2 3 | 2 1 | 41 | | -0.334747 |
| 3 2 | 1 1 | 25 | | 0.569744 |
| 3 2 | 2 1 | 26 | | -0.334747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013825 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013825 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015093 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014955 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014955 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015093 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013587 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014494 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017554 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029702 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047991 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.053253 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047741 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021537 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.032088 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039416 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018794 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013352 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017820 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026487 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025413 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025820 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016740 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016303 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013790 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038098 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022704 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021216 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016523 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017783 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018546 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021537 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032088 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039416 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011489 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017820 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026487 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025413 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025820 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016740 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016303 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013790 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028337 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043931 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.047245 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041371 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018432 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025826 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031104 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012882 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011489 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013587 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028337 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043931 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047245 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041371 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017726 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028183 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.029036 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028771 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011492 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019862 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021193 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.038098 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022704 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021216 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016523 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017783 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018546 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017726 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028183 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.029036 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028771 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011492 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019862 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021193 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014494 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017554 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018432 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025826 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031104 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029702 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047991 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.053253 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047741 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018794 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013352 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
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 : 9.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5751 %
Double Excitation Contribution : 7.4249 %
||T1||/||T2|| : 3.5310
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 | | 0.572058 |
| 2 3 | 2 1 | 41 | | -0.332685 |
| 3 2 | 1 1 | 25 | | -0.572058 |
| 3 2 | 2 1 | 26 | | 0.332684 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013892 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013892 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015178 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015178 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015178 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015178 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010937 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013624 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014516 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017612 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028330 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047170 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052978 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.047495 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021533 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032042 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039439 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018635 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013226 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017445 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025940 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.025128 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025460 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016694 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016354 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013843 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038254 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022767 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021288 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016584 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017851 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018605 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021533 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032042 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039439 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011417 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017445 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025940 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025128 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025460 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016694 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016354 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013843 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028330 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043983 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.047393 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041509 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018516 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025962 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031298 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012791 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011417 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010937 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013624 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028330 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043983 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047393 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041509 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014258 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025940 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027775 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027836 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011217 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019454 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020807 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.038254 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022767 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021288 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016584 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017851 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018605 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014258 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025940 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027775 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027836 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011217 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019454 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020807 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014516 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017612 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018516 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025962 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031298 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028330 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047170 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052978 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047495 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018635 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013226 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192432
Printed all double excitations greater than 0.010899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4048 %
Double Excitation Contribution : 7.5952 %
||T1||/||T2|| : 3.4880
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 | | 0.354548 |
| 2 3 | 2 1 | 41 | | 0.552935 |
| 3 2 | 1 1 | 25 | | 0.354557 |
| 3 2 | 2 1 | 26 | | 0.552949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013380 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013379 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014676 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014449 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014448 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014675 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.011367 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019221 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029285 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.035088 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.028865 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014308 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019207 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026129 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.016858 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011992 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.034016 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.022072 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.022806 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044016 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.042765 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041610 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016704 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.026396 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028847 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015619 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.012337 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015461 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014759 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.026815 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014077 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012973 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.012723 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012148 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011179 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014308 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.019207 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026128 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.012802 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014078 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.018701 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.022806 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044015 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.042764 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041609 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016703 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.026395 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028846 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018466 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025550 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031466 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023989 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012289 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014801 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020918 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020981 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.013862 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016487 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.018701 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018466 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025549 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031465 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023988 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.016857 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026015 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046970 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049226 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047069 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019908 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.032032 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037016 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.026815 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014077 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012974 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012723 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012148 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011179 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.012803 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014079 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026016 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046972 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049227 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047071 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019909 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.032033 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037017 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.011367 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012289 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.014801 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020917 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019221 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029284 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.035087 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.028864 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011992 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.034015 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.022071 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020980 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.013862 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016486 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016061 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014759 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015619 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.012336 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.011024
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= 0.438390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357007 9.714658
2 0.358454 9.754031
3 0.438390 11.929207
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 -106.793200405654332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7147 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 | | 0.569744 |
| 2 3 | 2 1 | 41 | | -0.334747 |
| 3 2 | 1 1 | 25 | | 0.569744 |
| 3 2 | 2 1 | 26 | | -0.334747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013825 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013825 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015093 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014955 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014955 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015093 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013587 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014494 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017554 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029702 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047991 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.053253 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047741 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021537 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.032088 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039416 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018794 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013352 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017820 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026487 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025413 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025820 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016740 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016303 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013790 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038098 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022704 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021216 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016523 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017783 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018546 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021537 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032088 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039416 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011489 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017820 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026487 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025413 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025820 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016740 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016303 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013790 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028337 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043931 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.047245 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041371 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018432 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025826 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031104 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012882 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011489 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013587 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028337 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043931 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047245 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041371 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017726 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028183 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.029036 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028771 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011492 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019862 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021193 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.038098 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022704 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021216 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016523 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017783 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018546 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017726 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028183 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.029036 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028771 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011492 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019862 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021193 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014494 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017554 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018432 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025826 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031104 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029702 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047991 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.053253 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047741 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018794 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013352 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
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 : 9.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5751 %
Double Excitation Contribution : 7.4249 %
||T1||/||T2|| : 3.5310
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 | | 0.572058 |
| 2 3 | 2 1 | 41 | | -0.332685 |
| 3 2 | 1 1 | 25 | | -0.572058 |
| 3 2 | 2 1 | 26 | | 0.332684 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013892 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013892 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015178 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015178 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015178 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015178 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010937 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013624 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014516 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017612 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028330 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047170 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052978 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.047495 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021533 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032042 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039439 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018635 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013226 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017445 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025940 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.025128 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025460 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016694 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016354 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013843 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038254 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022767 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021288 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016584 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017851 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018605 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021533 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032042 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039439 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011417 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017445 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025940 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025128 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025460 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016694 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016354 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013843 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028330 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043983 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.047393 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041509 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018516 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025962 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031298 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012791 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011417 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010937 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013624 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028330 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043983 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047393 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041509 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014258 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025940 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027775 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027836 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011217 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019454 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020807 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.038254 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022767 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021288 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016584 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017851 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018605 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014258 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025940 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027775 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027836 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011217 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019454 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020807 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014516 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017612 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018516 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025962 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031298 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028330 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047170 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052978 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047495 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018635 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013226 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192432
Printed all double excitations greater than 0.010899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4048 %
Double Excitation Contribution : 7.5952 %
||T1||/||T2|| : 3.4880
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 | | 0.354548 |
| 2 3 | 2 1 | 41 | | 0.552935 |
| 3 2 | 1 1 | 25 | | 0.354557 |
| 3 2 | 2 1 | 26 | | 0.552949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013380 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013379 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014676 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014449 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014448 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014675 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.011367 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019221 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029285 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.035088 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.028865 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014308 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019207 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026129 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.016858 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011992 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.034016 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.022072 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.022806 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044016 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.042765 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041610 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016704 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.026396 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028847 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015620 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.012337 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015461 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014759 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.026815 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014077 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012973 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.012723 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012148 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011179 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014308 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.019207 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026128 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.012802 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014078 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.018701 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.022806 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044015 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.042764 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041609 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016703 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.026395 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028846 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018466 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025550 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031466 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023989 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012289 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014801 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020917 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020981 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.013862 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016487 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.018701 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018466 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025549 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031465 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023988 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.016857 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026015 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046970 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049226 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047069 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019908 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.032032 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037016 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.026815 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014077 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012974 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012723 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012148 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011179 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.012803 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014079 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026016 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046972 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049227 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047071 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019909 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.032033 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037017 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.011367 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012289 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.014801 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020917 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019221 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029284 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.035087 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.028864 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011992 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.034015 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.022071 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020980 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.013862 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016486 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016061 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014759 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015619 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.012336 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.011024
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= 0.358454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356993 9.714264
2 0.358429 9.753361
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.873161284223940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5272 %
Double Excitation Contribution : 7.4728 %
||T1||/||T2|| : 3.5188
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 | | 0.570373 |
| 2 3 | 2 1 | 41 | | -0.334885 |
| 3 2 | 1 1 | 25 | | 0.570373 |
| 3 2 | 2 1 | 26 | | -0.334885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013823 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013823 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015087 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014946 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014946 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015087 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013511 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014445 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017557 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029117 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047149 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.052527 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047184 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021461 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031961 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039385 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018451 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013209 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017571 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026092 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025057 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025534 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016650 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016280 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013352 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037332 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022420 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021070 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016458 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017733 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018541 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021461 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031961 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039385 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011473 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017571 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026092 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025057 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025534 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016650 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016280 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013352 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027674 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042982 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.046436 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040752 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018342 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025687 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031070 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012800 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011473 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013511 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027674 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042982 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046436 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040752 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017504 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027816 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.028703 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028505 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011452 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019781 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021167 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.037332 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022420 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021070 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016458 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017733 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018541 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017504 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027816 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.028703 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028505 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011452 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019781 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021167 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014445 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017557 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018342 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025687 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031070 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029117 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047149 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052527 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047184 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018451 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013209 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192382
Printed all double excitations greater than 0.010935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7382 %
Double Excitation Contribution : 7.2618 %
||T1||/||T2|| : 3.5736
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 | | 0.572688 |
| 2 3 | 2 1 | 41 | | -0.332834 |
| 3 2 | 1 1 | 25 | | -0.572688 |
| 3 2 | 2 1 | 26 | | 0.332834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013889 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013889 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015172 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015172 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015172 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015172 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010861 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013547 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014466 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017614 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010787 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027650 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046278 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052237 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.046925 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021456 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031912 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039405 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018303 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013086 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017183 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025527 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.024765 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025168 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016606 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016332 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013408 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037492 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022484 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021144 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016520 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017802 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018603 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021456 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031912 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039405 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011403 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017183 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025527 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.024765 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025168 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016606 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016332 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013408 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027650 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043013 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.046570 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.040877 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018424 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025819 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031263 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012712 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011403 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010861 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013547 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027650 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043013 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046570 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040877 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013918 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025527 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027438 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027563 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011180 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019373 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020783 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.037492 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022484 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021144 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016520 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017802 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018603 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013918 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025527 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027438 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027563 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011180 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019373 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020783 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014466 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017614 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010787 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018424 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025819 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031263 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027650 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046278 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052237 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046925 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018303 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013086 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192601
Printed all double excitations greater than 0.010779
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356995 9.714337
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 -106.874595407520886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5305 %
Double Excitation Contribution : 7.4695 %
||T1||/||T2|| : 3.5196
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 | | 0.570371 |
| 2 3 | 2 1 | 41 | | -0.334900 |
| 3 2 | 1 1 | 25 | | 0.570371 |
| 3 2 | 2 1 | 26 | | -0.334900 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013822 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013822 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015086 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014945 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014945 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015086 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013508 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014442 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017553 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029111 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047135 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.052512 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047173 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021459 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031958 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039380 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018445 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013207 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017565 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026084 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025051 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025528 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016648 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016277 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013345 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037318 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022414 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021066 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016455 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017730 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018538 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021459 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031958 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039380 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011471 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017565 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026084 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025051 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025528 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016648 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016277 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013345 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027661 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042966 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.046421 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040742 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018339 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025684 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031065 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012797 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011471 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013508 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027661 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042966 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046421 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040742 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017502 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027810 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.028695 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028499 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011451 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019778 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021164 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.037318 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022414 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021066 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016455 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017730 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018538 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017502 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027810 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.028695 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028499 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011451 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019778 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021164 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014442 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017553 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018339 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025684 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031065 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029111 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047135 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052512 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047173 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018445 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013207 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.010932
*******************************************************************************
--------------------------
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= 0.436283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3539079199 9.6303243821
2 0.3580850968 9.7439911499
3 0.4365657898 11.8795594384
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.877682802569524
@@ 4 2 -106.873505625585210
@@ 4 3 -106.795024932651387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5590 %
Double Excitation Contribution (+/-): 0.5888 % / 1.8522 %
||T1||/||T2|| : 6.3220
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 | | 0.571579 |
| 2 3 | 2 1 | 41 | | -0.355617 |
| 3 2 | 1 1 | 25 | | 0.571579 |
| 3 2 | 2 1 | 26 | | -0.355617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006922 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006922 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007459 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007569 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007569 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007459 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006787 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007245 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008790 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014049 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023433 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026366 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023680 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010763 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016050 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019764 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008858 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009920 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006320 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007092 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011871 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008567 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012430 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008620 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012854 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007273 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008646 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007170 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008597 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006391 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006870 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017185 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019025 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010480 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011370 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009565 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010637 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006790 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008256 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007410 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008906 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008125 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009313 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010763 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016050 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019764 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012680 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011871 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012430 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012854 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008646 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008597 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006391 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006870 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012559 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012680 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020885 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019217 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023109 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016539 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020288 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008033 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009165 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010718 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012833 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012980 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015531 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006836 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006787 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012559 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020885 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023109 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020288 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007536 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013654 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014812 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014722 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010439 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011301 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017185 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019025 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010480 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011370 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009565 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010637 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006790 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008256 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007410 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008906 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008125 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009313 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007536 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013654 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014812 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014722 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010439 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011301 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007245 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008790 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009165 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012833 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015531 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014049 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023433 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026366 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023680 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008858 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009920 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006320 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007092 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006836 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019217 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008567 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008033 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010718 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007273 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016539 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008620 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012980 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.006249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4356 %
Double Excitation Contribution (+/-): 0.6240 % / 1.9404 %
||T1||/||T2|| : 6.1640
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 | | 0.585554 |
| 2 3 | 2 1 | 41 | | -0.342566 |
| 3 2 | 1 1 | 25 | | -0.585554 |
| 3 2 | 2 1 | 26 | | 0.342566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007118 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007118 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007677 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007677 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007677 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006973 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007444 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009011 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015209 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024615 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027368 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024537 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011088 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016531 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020323 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008517 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009577 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006857 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011681 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008702 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012062 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008843 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012573 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007483 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008329 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007175 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008144 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006578 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007075 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017667 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019566 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010760 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011660 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009793 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010898 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006981 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008486 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007608 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009136 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008314 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009528 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011088 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016531 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020323 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013532 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011681 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012062 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012573 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008329 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006578 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012989 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013532 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021555 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020251 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023808 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017414 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020845 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008508 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009399 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011259 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013118 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013552 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015867 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006599 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006973 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012988 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021555 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023808 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020845 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008968 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014273 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014856 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014653 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010233 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010976 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017667 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019566 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010760 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011660 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009793 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010898 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006981 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008486 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007608 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009136 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008314 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009528 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008968 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014273 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014856 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014653 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010233 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010976 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007444 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009011 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009399 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013118 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015867 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015209 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024615 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027368 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024537 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008517 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009577 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006857 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006599 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020251 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008702 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008508 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011259 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007483 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017414 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013552 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.006406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3363 %
Double Excitation Contribution (+/-): 0.7326 % / 1.9311 %
||T1||/||T2|| : 6.0450
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 | | 0.383182 |
| 2 3 | 2 1 | 41 | | 0.551347 |
| 3 2 | 1 1 | 25 | | 0.383188 |
| 3 2 | 2 1 | 26 | | 0.551356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006653 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006653 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007146 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007314 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007314 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007146 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009939 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016746 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018968 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016027 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007713 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010482 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014065 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008390 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.015137 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.016902 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009834 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010994 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013323 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018616 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018916 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021070 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012365 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019479 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007439 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008260 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.010565 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.012857 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011858 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014324 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007020 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013220 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014417 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007129 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007630 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007026 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006799 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006536 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007713 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.010482 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014065 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006972 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008107 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009330 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025122 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013323 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018615 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021070 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019478 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008260 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.012857 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014324 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009034 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025122 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015563 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015700 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017071 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014906 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013711 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006645 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006903 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.008205 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009473 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011293 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009370 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010445 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006911 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006738 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008214 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008107 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009331 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009034 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015562 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017071 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013710 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008390 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013952 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021478 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024397 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022628 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009912 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.015794 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018458 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013221 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014417 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007129 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007630 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007026 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006799 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006536 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006972 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013952 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021478 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024397 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022629 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009913 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.015794 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018458 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006645 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.008204 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011293 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009938 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016746 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018968 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016026 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.015137 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.016902 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009834 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010993 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009370 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010445 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006911 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006738 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008214 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015700 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018916 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007439 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006902 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.010565 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014906 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012365 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009473 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011857 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.006528
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= 0.436566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353910 9.630389
2 0.358087 9.744056
3 0.436568 11.879628
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.795022412077643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5590 %
Double Excitation Contribution (+/-): 0.5888 % / 1.8522 %
||T1||/||T2|| : 6.3220
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 | | 0.571577 |
| 2 3 | 2 1 | 41 | | -0.355620 |
| 3 2 | 1 1 | 25 | | 0.571577 |
| 3 2 | 2 1 | 26 | | -0.355620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006922 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006922 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007459 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007569 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007569 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007459 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006787 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007245 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008790 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014049 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023433 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026366 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023680 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010763 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016050 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019764 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008858 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009920 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006320 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007092 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011872 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008567 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012430 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008620 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012854 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007273 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008646 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007170 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008597 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006391 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006870 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017185 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019025 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010480 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011370 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009565 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010637 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006790 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008256 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007410 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008906 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008125 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009313 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010763 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016050 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019764 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012680 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011872 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012430 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012854 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008646 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008597 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006391 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006870 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012559 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012680 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020885 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019217 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023109 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016539 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020288 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008033 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009165 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010718 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012833 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012980 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015531 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006836 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006787 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012559 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020885 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023109 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020288 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007536 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013654 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014812 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014723 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010439 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011301 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017185 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019025 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010480 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011370 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009565 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010637 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006790 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008256 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007410 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008906 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008125 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009313 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007536 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013654 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014812 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014723 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010439 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011301 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007245 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008790 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009165 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012833 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015531 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014049 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023433 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026366 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023680 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008858 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009920 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006320 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007092 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006836 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019217 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008567 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008033 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010718 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007273 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016539 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008620 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012980 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.006249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4356 %
Double Excitation Contribution (+/-): 0.6240 % / 1.9404 %
||T1||/||T2|| : 6.1640
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 | | 0.585554 |
| 2 3 | 2 1 | 41 | | -0.342566 |
| 3 2 | 1 1 | 25 | | -0.585554 |
| 3 2 | 2 1 | 26 | | 0.342566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007118 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007118 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007677 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007677 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007677 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006973 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007444 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009011 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015209 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024615 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027368 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024537 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011088 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016531 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020323 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008517 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009577 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006857 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011681 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008702 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012062 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008843 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012573 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007483 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008329 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007175 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008144 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006578 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007075 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017667 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019566 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010760 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011660 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009793 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010898 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006981 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008486 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007608 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009136 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008314 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009528 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011088 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016531 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020323 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013532 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011681 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012062 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012573 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008329 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006578 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012989 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013532 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021555 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020251 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023808 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017414 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020845 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008508 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009399 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011259 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013118 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013552 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015867 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006599 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006973 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012988 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021555 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023808 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020845 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008968 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014273 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014856 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014653 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010233 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010976 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017667 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019566 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010760 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011660 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009793 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010898 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006981 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008486 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007608 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009136 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008314 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009528 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008968 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014273 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014856 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014653 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010233 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010976 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007444 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009011 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009399 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013118 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015867 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015209 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024615 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027368 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024537 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008517 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009577 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006857 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006599 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020251 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008702 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008508 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011259 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007483 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017414 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013552 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.006406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3363 %
Double Excitation Contribution (+/-): 0.7326 % / 1.9311 %
||T1||/||T2|| : 6.0450
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 | | 0.383185 |
| 2 3 | 2 1 | 41 | | 0.551345 |
| 3 2 | 1 1 | 25 | | 0.383191 |
| 3 2 | 2 1 | 26 | | 0.551354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006653 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006653 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007146 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007314 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007314 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007146 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009939 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016746 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018968 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016027 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007713 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010483 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014065 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008390 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.015137 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.016902 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009834 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010994 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013323 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018616 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018916 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021070 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012365 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019479 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007439 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008260 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.010565 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.012857 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011857 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014324 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007020 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013221 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014417 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007129 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007630 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007026 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006799 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006536 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007713 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.010482 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014065 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006972 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008107 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009330 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025122 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013323 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018615 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021070 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019478 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008260 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.012857 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014324 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009034 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025122 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015563 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015700 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017071 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014906 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013711 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006645 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006903 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.008205 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009473 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011293 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009370 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010445 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006911 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006738 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008214 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008107 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009330 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009034 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015563 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017071 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013710 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008390 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013952 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021478 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024396 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022628 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009912 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.015794 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018458 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013221 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014417 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007129 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007630 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007027 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006799 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006536 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006972 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013952 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021478 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024397 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022628 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009913 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.015794 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018458 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006645 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.008204 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011293 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009938 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016746 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018968 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016026 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.015137 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.016902 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009834 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010993 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009370 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010445 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006911 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006738 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008214 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015700 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018916 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007439 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006903 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.010565 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014906 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012365 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009473 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011857 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.006528
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= 0.358087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353848 9.628706
2 0.358055 9.743164
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.873536021221426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6163 %
Double Excitation Contribution (+/-): 0.5735 % / 1.8102 %
||T1||/||T2|| : 6.3994
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 | | 0.571827 |
| 2 3 | 2 1 | 41 | | -0.355639 |
| 3 2 | 1 1 | 25 | | 0.571827 |
| 3 2 | 2 1 | 26 | | -0.355639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006917 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006917 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007449 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007561 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007561 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007449 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006748 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007218 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008787 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013708 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022984 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025991 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023388 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010721 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015977 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019736 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008679 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009750 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006244 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007020 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011634 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008406 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012241 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008493 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012699 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007225 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008599 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007154 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008584 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006658 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016795 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018650 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010329 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011230 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009488 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010563 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006754 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008219 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007384 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008878 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008119 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009308 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010721 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015977 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019736 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012337 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011634 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012241 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012699 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008599 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008584 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006658 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012173 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012337 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020388 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018814 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022701 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016233 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019970 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007978 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009117 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010641 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012757 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012954 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015506 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006794 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006748 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012173 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020388 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022701 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019970 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007354 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013427 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014627 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014572 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010395 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011285 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016795 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018650 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010329 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011230 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009488 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010563 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006754 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008219 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007384 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008878 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008119 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009308 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007354 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013427 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014627 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014572 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010395 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011285 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007218 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008787 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009117 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012757 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015506 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013708 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022984 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025991 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023388 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008679 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009750 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006244 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007020 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006794 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018814 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008406 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007978 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010641 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007225 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016233 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008493 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012954 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.006176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.6074 % / 1.8973 %
||T1||/||T2|| : 6.2390
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 | | 0.585851 |
| 2 3 | 2 1 | 41 | | -0.342526 |
| 3 2 | 1 1 | 25 | | -0.585851 |
| 3 2 | 2 1 | 26 | | 0.342526 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007113 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007113 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007668 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007668 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007668 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007668 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006932 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007415 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009007 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.014907 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024171 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.026982 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024237 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016455 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020293 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008339 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009406 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006782 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011462 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008536 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011883 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008715 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012427 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007431 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008281 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007154 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008131 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006346 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006855 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017266 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019177 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010604 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011516 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009714 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010822 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006942 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008447 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007581 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009107 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008307 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009523 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016455 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020293 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013170 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011462 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011883 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012427 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008281 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008131 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006346 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006855 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012600 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013170 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021050 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019833 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023393 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017092 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020520 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008449 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009350 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011174 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013039 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013520 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015840 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006555 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006932 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012600 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021050 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023393 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020520 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008844 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014074 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014677 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014506 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010186 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010956 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017266 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019177 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010604 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011516 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009714 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010822 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006942 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008447 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007581 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009107 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008307 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009523 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008844 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014074 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014677 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014506 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010186 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010956 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007415 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009007 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009350 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013039 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015840 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014907 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024171 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026982 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024237 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008339 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009406 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006782 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006555 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019833 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008536 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008449 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011174 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007431 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017092 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008715 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013520 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.006331
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353859 9.629005
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.877731275041540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6195 %
Double Excitation Contribution (+/-): 0.5726 % / 1.8078 %
||T1||/||T2|| : 6.4038
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 | | 0.571823 |
| 2 3 | 2 1 | 41 | | -0.355659 |
| 3 2 | 1 1 | 25 | | 0.571823 |
| 3 2 | 2 1 | 26 | | -0.355659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006916 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006916 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007449 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007560 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007449 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006744 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007214 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008783 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013689 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022961 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025969 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023373 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010717 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015974 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019731 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008673 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009743 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006239 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007015 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011623 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008398 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012233 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008484 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012690 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007221 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008597 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007150 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008581 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006648 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016777 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018629 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010319 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011219 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009481 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010557 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006752 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008217 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007380 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008874 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008115 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009304 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010717 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015974 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019731 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012322 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011623 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012233 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012690 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008597 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008581 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006648 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012157 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012322 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020364 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018794 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022678 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016220 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019956 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007974 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009113 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010638 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012754 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012949 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015501 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006790 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006744 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012157 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020364 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022678 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019956 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007345 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013417 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014620 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014565 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010392 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011282 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016777 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018629 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010319 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011219 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009481 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010557 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006752 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008217 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007380 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008874 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008115 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009304 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007345 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013417 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014620 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014565 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010392 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011282 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007214 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008783 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009113 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012754 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015501 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013689 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022961 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025969 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023373 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008673 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009743 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006239 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007015 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006790 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018794 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008398 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007974 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010638 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007221 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016220 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008484 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012949 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.006172
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9128539415
Total MP2 energy: -107.2222166085
Total CC2 energy: -107.2257716774
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2400946 | 6.53331 | 52694.672 | 92.63 |
| ^1A1 | 2 | 0.3221970 | 8.76743 | 70714.064 | 92.66 |
| ^1A1 | 3 | 0.3297536 | 8.97305 | 72372.557 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2393306 | 6.51252 | 52527.004 | 97.05 |
| ^3A1 | 2 | 0.3195110 | 8.69434 | 70124.552 | 97.14 |
| ^3A1 | 3 | 0.3235602 | 8.80452 | 71013.265 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2608257 | 7.09743 | 57244.631 | 92.86 |
| ^1B1 | 2 | 0.3106075 | 8.45206 | 68170.462 | 92.64 |
| ^1B1 | 3 | 0.3427066 | 9.32552 | 75215.406 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2598552 | 7.07102 | 57031.618 | 97.48 |
| ^3B1 | 2 | 0.3094760 | 8.42127 | 67922.126 | 97.12 |
| ^3B1 | 3 | 0.3405032 | 9.26556 | 74731.816 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2608257 | 7.09743 | 57244.631 | 92.86 |
| ^1B2 | 2 | 0.3106075 | 8.45206 | 68170.462 | 92.64 |
| ^1B2 | 3 | 0.3427066 | 9.32552 | 75215.406 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2598552 | 7.07102 | 57031.618 | 97.48 |
| ^3B2 | 2 | 0.3094760 | 8.42127 | 67922.126 | 97.12 |
| ^3B2 | 3 | 0.3405032 | 9.26556 | 74731.816 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3297535 | 8.97305 | 72372.519 | 92.94 |
| ^1A2 | 2 | 0.3309904 | 9.00671 | 72643.996 | 93.16 |
| ^1A2 | 3 | 0.4077789 | 11.09623 | 89497.119 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3277405 | 8.91827 | 71930.729 | 97.59 |
| ^3A2 | 2 | 0.3306694 | 8.99797 | 72573.539 | 97.46 |
| ^3A2 | 3 | 0.4060555 | 11.04933 | 89118.889 | 97.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9856770844
2 ^1A1 -106.9035746933
3 ^1A1 -106.8960180421
1 ^3A1 -106.9864410372
2 ^3A1 -106.9062607043
3 ^3A1 -106.9022114331
1 ^1B1 -106.9649459447
2 ^1B1 -106.9151641942
3 ^1B1 -106.8830650670
1 ^3B1 -106.9659165021
2 ^3B1 -106.9162956977
3 ^3B1 -106.8852684684
1 ^1B2 -106.9649459447
2 ^1B2 -106.9151641942
3 ^1B2 -106.8830650670
1 ^3B2 -106.9659165021
2 ^3B2 -106.9162956977
3 ^3B2 -106.8852684684
1 ^1A2 -106.8960182155
2 ^1A2 -106.8947812730
3 ^1A2 -106.8179927962
1 ^3A2 -106.8980311561
2 ^3A2 -106.8951023021
3 ^3A2 -106.8197161390
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.2257716774
Total CCSD energy: -107.2232452916
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2785548 | 7.57986 | 61135.720 | 95.46 |
| ^1A1 | 2 | 0.3567374 | 9.70732 | 78294.801 | 95.52 |
| ^1A1 | 3 | 0.3615713 | 9.83886 | 79355.723 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2767143 | 7.52978 | 60731.759 | 98.37 |
| ^3A1 | 2 | 0.3458091 | 9.40994 | 75896.314 | 98.70 |
| ^3A1 | 3 | 0.3578772 | 9.73833 | 78544.965 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2897893 | 7.88557 | 63601.395 | 95.32 |
| ^1B1 | 2 | 0.3476777 | 9.46079 | 76306.425 | 95.54 |
| ^1B1 | 3 | 0.3722469 | 10.12935 | 81698.745 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2865009 | 7.79609 | 62879.683 | 98.49 |
| ^3B1 | 2 | 0.3453771 | 9.39819 | 75801.513 | 98.46 |
| ^3B1 | 3 | 0.3690052 | 10.04114 | 80987.280 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2897893 | 7.88557 | 63601.395 | 95.32 |
| ^1B2 | 2 | 0.3476777 | 9.46079 | 76306.425 | 95.54 |
| ^1B2 | 3 | 0.3722469 | 10.12935 | 81698.745 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2865009 | 7.79609 | 62879.683 | 98.49 |
| ^3B2 | 2 | 0.3453771 | 9.39819 | 75801.513 | 98.46 |
| ^3B2 | 3 | 0.3690052 | 10.04114 | 80987.280 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3567367 | 9.70730 | 78294.650 | 95.35 |
| ^1A2 | 2 | 0.3581080 | 9.74461 | 78595.615 | 95.59 |
| ^1A2 | 3 | 0.4384572 | 11.93103 | 96230.236 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3528685 | 9.60204 | 77445.688 | 98.60 |
| ^3A2 | 2 | 0.3575649 | 9.72984 | 78476.428 | 98.52 |
| ^3A2 | 3 | 0.4362832 | 11.87187 | 95753.097 | 98.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9446904535
2 ^1A1 -106.8665079274
3 ^1A1 -106.8616740095
1 ^3A1 -106.9465310329
2 ^3A1 -106.8774362356
3 ^3A1 -106.8653680948
1 ^1B1 -106.9334560095
2 ^1B1 -106.8755676321
3 ^1B1 -106.8509984185
1 ^3B1 -106.9367443743
2 ^3B1 -106.8778681832
3 ^3B1 -106.8542400897
1 ^1B2 -106.9334560095
2 ^1B2 -106.8755676321
3 ^1B2 -106.8509984185
1 ^3B2 -106.9367443743
2 ^3B2 -106.8778681832
3 ^3B2 -106.8542400897
1 ^1A2 -106.8665086146
2 ^1A2 -106.8651373171
3 ^1A2 -106.7847880721
1 ^3A2 -106.8703767679
2 ^3A2 -106.8656803742
3 ^3A2 -106.7869620750
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.2232452916
Total CC3 energy: -107.2315907224
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2752872 | 7.49095 | 60418.554 | 91.80 |
| ^1A1 | 2 | 0.3569955 | 9.71434 | 78351.454 | 92.86 |
| ^1A1 | 3 | 0.3596945 | 9.78779 | 78943.826 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2738532 | 7.45193 | 60103.834 | 96.76 |
| ^3A1 | 2 | 0.3476920 | 9.46118 | 76309.571 | 97.79 |
| ^3A1 | 3 | 0.3566416 | 9.70471 | 78273.782 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2888426 | 7.85981 | 63393.617 | 92.21 |
| ^1B1 | 2 | 0.3457806 | 9.40917 | 75890.077 | 92.10 |
| ^1B1 | 3 | 0.3725307 | 10.13708 | 81761.035 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2865413 | 7.79719 | 62888.547 | 97.33 |
| ^3B1 | 2 | 0.3439678 | 9.35984 | 75492.215 | 97.08 |
| ^3B1 | 3 | 0.3697052 | 10.06019 | 81140.908 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2888426 | 7.85981 | 63393.617 | 92.21 |
| ^1B2 | 2 | 0.3457806 | 9.40917 | 75890.077 | 92.10 |
| ^1B2 | 3 | 0.3725307 | 10.13708 | 81761.035 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2865413 | 7.79719 | 62888.547 | 97.33 |
| ^3B2 | 2 | 0.3439678 | 9.35984 | 75492.215 | 97.08 |
| ^3B2 | 3 | 0.3697052 | 10.06019 | 81140.908 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3569953 | 9.71434 | 78351.414 | 92.53 |
| ^1A2 | 2 | 0.3584294 | 9.75336 | 78666.168 | 92.74 |
| ^1A2 | 3 | 0.4383903 | 11.92921 | 96215.552 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3538594 | 9.62901 | 77663.171 | 97.62 |
| ^3A2 | 2 | 0.3580547 | 9.74316 | 78583.923 | 97.50 |
| ^3A2 | 3 | 0.4365683 | 11.87963 | 95815.668 | 97.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9563035325
2 ^1A1 -106.8745952253
3 ^1A1 -106.8718961797
1 ^3A1 -106.9577375040
2 ^3A1 -106.8838987290
3 ^3A1 -106.8749491263
1 ^1B1 -106.9427481493
2 ^1B1 -106.8858100871
3 ^1B1 -106.8590600331
1 ^3B1 -106.9450494144
2 ^3B1 -106.8876228778
3 ^3B1 -106.8618855377
1 ^1B2 -106.9427481493
2 ^1B2 -106.8858100871
3 ^1B2 -106.8590600331
1 ^3B2 -106.9450494144
2 ^3B2 -106.8876228778
3 ^3B2 -106.8618855377
1 ^1A2 -106.8745954075
2 ^1A2 -106.8731612842
3 ^1A2 -106.7932004057
1 ^3A2 -106.8777312750
2 ^3A2 -106.8735360212
3 ^3A2 -106.7950224121
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14814.533 1491.058
Date and time (Linux) : Wed Oct 9 17:12:59 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 6 minutes 56 seconds
Total wall time used in DALTON: 24 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 17:12:59 2019
Host name : nazare076.cluster
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