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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-25.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 17:12:59 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629
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 1.12 seconds
Total CPU time used in HERMIT: 1.16 seconds
Total wall time used in HERMIT: 0.19 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
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:13:00 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.36 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -106.839477734 1.75D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972571
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.932359586 8.18D-01 -9.29D-02 4 1 1 0
Virial theorem: -V/T = 2.009822
@ MULPOP Li 0.38; F -0.38;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.953915330 9.87D-02 -2.16D-02 4 1 1 0
Virial theorem: -V/T = 1.996452
@ MULPOP Li 0.42; F -0.42;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.955117128 2.19D-02 -1.20D-03 4 1 1 0
Virial theorem: -V/T = 1.997060
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 5 -106.955221965 5.14D-03 -1.05D-04 4 1 1 0
Virial theorem: -V/T = 1.997068
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 6 -106.955228902 1.12D-03 -6.94D-06 4 1 1 0
Virial theorem: -V/T = 1.997087
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 7 -106.955229184 1.74D-04 -2.82D-07 4 1 1 0
Virial theorem: -V/T = 1.997090
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 8 -106.955229188 1.99D-05 -4.23D-09 4 1 1 0
Virial theorem: -V/T = 1.997089
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 9 -106.955229188 4.00D-06 -5.64D-11 4 1 1 0
Virial theorem: -V/T = 1.997089
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 10 -106.955229188 5.26D-07 -1.21D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.955229188198 5.26D-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 -26.12436103 -2.40397931 -1.40545393 -0.52613685 0.00315177
0.06161846 0.11043240 0.19020872 0.23419848 0.30916131
0.38538590 0.56456795 0.73696890 0.75558761 0.77281254
0.97189426 1.15025603 1.30379213 1.53812180 2.15855164
2.55169203 3.28943763 3.97117625 4.56436964
2 B1 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585
0.72939333 0.76692737 0.95041169 0.97086593 1.29899594
2.78519623 4.36784002 7.52472895 7.53045610 9.18713795
9.45756423
3 B2 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585
0.72939333 0.76692737 0.95041169 0.97086593 1.29899594
2.78519623 4.36784002 7.52472895 7.53045610 9.18713795
9.45756423
4 A2 0.23419848 0.73696890 0.77281254 2.55169203 7.52503418
9.10925719
E(LUMO) : 0.00315177 au (symmetry 1)
- E(HOMO) : -0.50462124 au (symmetry 3)
------------------------------------------
gap : 0.50777301 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.530 0.082
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.955229188198
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.755229188198
@ Final gradient norm: 0.000000525610
Date and time (Linux) : Wed Oct 9 17:13:00 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0002 -0.9854 -0.0921 0.0388 -0.0298 0.0045 0.0530
2 Li :s -0.0011 0.0109 0.2821 -0.6271 0.2482 -0.2160 0.8584
3 Li :s -0.0024 0.0255 -0.0240 0.0903 -0.4717 0.1782 1.0773
4 Li :s 0.0004 -0.0028 -0.1361 0.3145 1.1453 -0.6080 -2.8185
5 Li :pz -0.0048 0.1481 0.3998 -1.0806 -0.2111 -0.3496 -0.7271
6 Li :pz 0.0027 -0.0800 -0.2047 0.6121 0.0152 1.0129 -0.3724
7 Li :pz 0.0018 -0.0563 -0.1537 0.4139 -0.3711 -1.1678 0.7012
8 Li :dxx 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466
9 Li :dyy 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466
10 Li :dzz -0.0003 0.0075 0.0179 -0.0533 0.0276 -0.0469 -0.1114
11 Li :dxx 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733
12 Li :dyy 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733
13 Li :dzz 0.0002 -0.0053 -0.0156 0.0641 -0.0428 0.1467 0.4575
14 Li :fxxz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161
15 Li :fyyz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161
16 Li :fzzz -0.0002 0.0001 0.0020 -0.0025 -0.0004 -0.0308 0.0146
17 F :s -0.9946 0.0016 -0.0091 -0.0008 -0.0003 -0.0043 -0.0051
18 F :s 0.0182 -0.0609 0.9375 0.0575 -0.0270 0.0408 -0.0070
19 F :s -0.0069 0.0053 0.0117 -0.0263 0.0034 0.0070 -0.0004
20 F :s 0.0027 -0.0427 -0.0963 0.3197 -0.0473 0.0825 0.1238
21 F :pz 0.0006 0.0346 -0.0316 0.9344 0.0082 0.0155 0.0187
22 F :pz 0.0001 0.0018 -0.0260 0.0212 -0.0035 0.0269 0.0113
23 F :pz -0.0010 0.0061 0.0240 -0.0316 0.0091 -0.0619 -0.0951
27 F :dxx -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024
28 F :dyy -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024
29 F :dzz -0.0029 0.0003 0.0151 -0.0297 0.0019 0.0039 -0.0000
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0852 0.0000 0.0545 -0.1226 -0.1691 -0.0000 0.0177
2 Li :s 0.8020 0.0000 0.0039 0.3625 -0.2932 -0.0000 0.0834
3 Li :s 0.4659 -0.0000 0.1103 -0.0726 0.7046 -0.0000 -0.2556
4 Li :s -1.5304 -0.0000 0.3254 1.7355 1.0615 0.0000 -0.2559
5 Li :pz -0.9514 0.0000 1.6872 -0.9028 2.6368 -0.0000 0.4429
6 Li :pz 1.9805 -0.0000 -2.6636 1.2337 -2.8145 0.0000 0.4245
7 Li :pz -0.3880 -0.0000 -0.0138 0.0830 -0.5730 0.0000 -0.3623
8 Li :dxx -0.0825 0.1242 -0.1461 0.1115 0.3586 -0.5893 0.1358
9 Li :dyy -0.0825 -0.1242 -0.1461 0.1115 0.3586 0.5893 0.1358
10 Li :dzz -0.0467 -0.0000 0.1753 0.4310 -0.0329 -0.0000 -0.2437
11 Li :dxx 0.4034 -0.5835 0.1738 -0.6151 -0.5745 0.3790 -0.0381
12 Li :dyy 0.4034 0.5835 0.1738 -0.6151 -0.5745 -0.3790 -0.0381
13 Li :dzz -0.2117 -0.0000 -0.8128 -0.9020 -0.0967 0.0000 0.4164
14 Li :fxxz -0.0825 0.0225 0.0624 -0.1138 0.2070 0.2965 -0.4936
15 Li :fyyz -0.0825 -0.0225 0.0624 -0.1138 0.2070 -0.2965 -0.4936
16 Li :fzzz -0.0940 -0.0000 0.1022 -0.0811 0.2786 -0.0000 0.1857
17 F :s -0.0060 -0.0000 0.0287 0.0149 0.0137 -0.0000 0.0089
18 F :s -0.1123 -0.0000 0.2682 0.1220 -0.1436 -0.0000 0.0845
19 F :s -0.0467 0.0000 -0.1078 -0.0007 0.0984 -0.0000 -0.0727
20 F :s 0.3673 0.0000 0.4337 -0.3010 -1.3017 0.0000 -0.1473
21 F :pz 0.0401 0.0000 0.1870 0.0167 0.2492 0.0000 -0.1648
22 F :pz 0.0805 -0.0000 -0.1464 -0.0404 -0.1659 -0.0000 0.0736
23 F :pz -0.0235 0.0000 0.3856 0.2971 0.1877 -0.0000 -0.2799
24 F :dxx -0.0040 -0.0001 -0.0130 -0.0020 0.0083 0.0016 -0.0078
25 F :dyy -0.0040 0.0001 -0.0130 -0.0020 0.0083 -0.0016 -0.0078
26 F :dzz -0.0031 -0.0000 -0.0116 -0.0003 0.0045 0.0000 -0.0061
27 F :dxx -0.0307 -0.0054 -0.0762 0.0049 0.0778 -0.0066 -0.0624
28 F :dyy -0.0307 0.0054 -0.0762 0.0049 0.0778 0.0066 -0.0624
29 F :dzz -0.0467 0.0000 -0.0814 -0.0051 0.0909 -0.0000 -0.0413
30 F :fxxz -0.0056 0.0005 0.0092 0.0024 0.0102 0.0007 -0.0041
31 F :fyyz -0.0056 -0.0005 0.0092 0.0024 0.0102 -0.0007 -0.0041
32 F :fzzz -0.0052 0.0000 0.0101 0.0024 0.0118 0.0000 -0.0041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 0.0000
2 Li :px 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000
3 Li :px 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 -0.0000
4 Li :dxz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 0.0000
5 Li :dxz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000
6 Li :fxxx 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041
7 Li :fxyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124
8 Li :fxzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000
9 F :px -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000
10 F :px -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 0.0000
11 F :px -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000
13 F :dxz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000
14 F :fxxx 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001
15 F :fxyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002
16 F :fxzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.5891 -5.7102 -2.3252 -3.4700
2 Li :px -0.1317 2.1497 1.2481 1.8241
3 Li :px -1.3387 2.4342 0.8907 1.3290
4 Li :dxz -1.2835 -1.2319 -0.9523 -1.0353
5 Li :dxz 0.2649 0.2430 -0.4277 0.1402
6 Li :fxxx -0.2345 0.3785 0.0092 0.0896
7 Li :fxyy -0.2345 0.3785 0.0092 0.0896
8 Li :fxzz -0.9428 -0.3627 -0.6417 -0.3353
9 F :px 0.2245 0.2804 -0.1690 -0.2852
10 F :px 0.0291 0.0405 -1.6137 0.1115
11 F :px 1.0449 1.0074 3.0925 1.4433
12 F :dxz 0.0103 0.0182 0.0104 0.0033
13 F :dxz -0.0582 -0.0172 0.0512 -1.1323
14 F :fxxx -0.0038 -0.0041 0.1073 -0.0161
15 F :fxyy -0.0038 -0.0041 0.1073 -0.0161
16 F :fxzz -0.0022 -0.0039 0.1072 -0.0112
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 -0.0000
2 Li :py 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000
3 Li :py 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 0.0000
4 Li :dyz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 -0.0000
5 Li :dyz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000
6 Li :fxxy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124
7 Li :fyyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041
8 Li :fyzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000
9 F :py -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000
10 F :py -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 -0.0000
11 F :py -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000
13 F :dyz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000
14 F :fxxy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002
15 F :fyyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001
16 F :fyzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.5891 -5.7102 -2.3252 -3.4700
2 Li :py -0.1317 2.1497 1.2481 1.8241
3 Li :py -1.3387 2.4342 0.8907 1.3290
4 Li :dyz -1.2835 -1.2319 -0.9523 -1.0353
5 Li :dyz 0.2649 0.2430 -0.4277 0.1402
6 Li :fxxy -0.2345 0.3785 0.0092 0.0896
7 Li :fyyy -0.2345 0.3785 0.0092 0.0896
8 Li :fyzz -0.9428 -0.3627 -0.6417 -0.3353
9 F :py 0.2245 0.2804 -0.1690 -0.2852
10 F :py 0.0291 0.0405 -1.6137 0.1115
11 F :py 1.0449 1.0074 3.0925 1.4433
12 F :dyz 0.0103 0.0182 0.0104 0.0033
13 F :dyz -0.0582 -0.0172 0.0512 -1.1323
14 F :fxxy -0.0038 -0.0041 0.1073 -0.0161
15 F :fyyy -0.0038 -0.0041 0.1073 -0.0161
16 F :fyzz -0.0022 -0.0039 0.1072 -0.0112
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2485 -1.1786 0.8493 -0.2279 0.0554 0.0817
2 Li :dxy 1.1669 0.7580 -0.4933 0.0673 -0.0332 -0.0219
3 Li :fxyz -0.0450 0.5929 0.8050 -0.2812 0.0287 0.1039
4 F :dxy 0.0003 0.0031 0.0127 -0.0092 -0.0274 1.1680
5 F :dxy 0.0107 -0.0132 0.0039 1.0561 0.0021 -0.6242
6 F :fxyz -0.0009 0.0013 0.0008 -0.0019 1.0008 0.0293
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:13:00 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1244
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4040
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2315556879841552
Iter. 1: Coupled cluster CC2 energy : -107.2314048788573899
Iter. 2: Coupled cluster CC2 energy : -107.2343389847733306
Iter. 3: Coupled cluster CC2 energy : -107.2353067908246800
Iter. 4: Coupled cluster CC2 energy : -107.2351734964400691
Iter. 5: Coupled cluster CC2 energy : -107.2351598244207338
Iter. 6: Coupled cluster CC2 energy : -107.2351810340058904
Iter. 7: Coupled cluster CC2 energy : -107.2351825610207783
Iter. 8: Coupled cluster CC2 energy : -107.2351816328986587
Iter. 9: Coupled cluster CC2 energy : -107.2351816484860052
Iter. 10: Coupled cluster CC2 energy : -107.2351815965552930
Iter. 11: Coupled cluster CC2 energy : -107.2351815929157937
CC2 energy converged to within 0.10D-07 is -107.235181592916
Final 2-norm of the CC vector function: 3.65165981D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total MP2 energy: -107.2315556880
Total CC2 energy: -107.2351815929
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2383996514 6.4871845090
2 0.3097893579 8.4297972428
3 0.3166147720 8.6155262064
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.996781941543929
@@ 1 2 -106.925392234984770
@@ 1 3 -106.918566820953046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4635 %
Double Excitation Contribution : 7.5365 %
||T1||/||T2|| : 3.5027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.852671 |
| 1 1 | 2 2 | 30 | | -0.305689 |
| 1 1 | 3 2 | 31 | | 0.246461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.056971 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063488 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.072176 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.056702 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063488 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.072176 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.056702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0043 %
Double Excitation Contribution : 6.9957 %
||T1||/||T2|| : 3.6462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.605348 |
| 2 2 | 2 1 | 58 | | -0.289281 |
| 3 3 | 1 1 | 72 | | -0.605348 |
| 3 3 | 2 1 | 73 | | 0.289281 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063754 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062331 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.063754 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.062331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0758 %
Double Excitation Contribution : 7.9242 %
||T1||/||T2|| : 3.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.202212 |
| 2 2 | 1 1 | 57 | | 0.611750 |
| 2 2 | 2 1 | 58 | | -0.230346 |
| 3 3 | 1 1 | 72 | | 0.611750 |
| 3 3 | 2 1 | 73 | | -0.230346 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062301 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062187 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.060744 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062301 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.062187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191912
Printed all double excitations greater than 0.056300
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2376270435 6.4661607796
2 0.3037780196 8.2662204055
3 0.3079848407 8.3806938318
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.997554549407184
@@ 1 2 -106.931403573328680
@@ 1 3 -106.927196752191634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9573 %
Double Excitation Contribution (+/-): 1.1113 % / 1.9314 %
||T1||/||T2|| : 5.6449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.867962 |
| 1 1 | 2 2 | 30 | | -0.319302 |
| 1 1 | 3 2 | 31 | | 0.249784 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.036686 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.036686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6545 %
Double Excitation Contribution (+/-): 0.9435 % / 1.4019 %
||T1||/||T2|| : 6.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.594392 |
| 2 2 | 2 1 | 58 | | -0.321886 |
| 3 3 | 1 1 | 72 | | 0.594392 |
| 3 3 | 2 1 | 73 | | -0.321886 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006389 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007210 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006675 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007175 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007768 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010354 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008432 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008729 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015872 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016806 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006953 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006801 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013511 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013903 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.006952 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.007091 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.006858 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.007141 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010409 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010936 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.007211 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007902 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010088 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010923 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.012452 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.013106 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006630 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006934 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006389 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007210 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006675 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007175 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.007768 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010354 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008432 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008729 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015872 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016806 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006953 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006801 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013511 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013903 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006952 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007091 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006858 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007141 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010409 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.010936 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007211 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007902 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010088 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010923 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.012452 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013106 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006630 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006934 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016359 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027085 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.019158 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010840 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013762 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021513 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010452 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008878 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007867 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010536 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026298 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024797 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014150 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024257 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023511 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016798 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016521 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008795 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009731 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010449 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011899 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.016789 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018837 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024797 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014150 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018437 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011799 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009031 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010319 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007623 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006803 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007329 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009122 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024257 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023511 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011799 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009031 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016798 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.016521 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010319 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007623 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008795 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009731 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010449 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011899 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006803 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.016789 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018837 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007329 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009122 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016359 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027085 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019158 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010840 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013762 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021513 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010452 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008878 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007867 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010536 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006335 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006878 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006878 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006335 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006878 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.006126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5010 %
Double Excitation Contribution (+/-): 0.7308 % / 1.7681 %
||T1||/||T2|| : 6.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.610791 |
| 2 2 | 2 1 | 58 | | 0.306277 |
| 3 3 | 1 1 | 72 | | 0.610791 |
| 3 3 | 2 1 | 73 | | -0.306277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.006541 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007531 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006850 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007467 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008010 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010703 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.008566 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009082 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016242 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.017722 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006913 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013788 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014485 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006501 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006970 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007043 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007401 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010757 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011301 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007503 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008154 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010406 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011280 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.012835 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.013525 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006346 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006655 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006541 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007531 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006850 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007467 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008010 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010703 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008566 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009082 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.016242 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.017722 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006913 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013788 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014485 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006501 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006970 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.007043 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007401 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010757 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011301 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007503 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008154 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010406 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.011280 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.012835 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013525 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006346 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006655 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.017482 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028438 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020013 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011210 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014206 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022194 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.010414 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008788 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007616 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.010089 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.029687 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.014092 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.027610 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023112 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027066 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016065 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018763 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009683 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009623 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.011435 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011668 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.018170 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018667 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014092 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.027610 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.019713 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.008449 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012203 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007198 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.010871 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008170 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.007563 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023112 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027066 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008449 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012203 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016065 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018763 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007198 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.010871 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009683 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009623 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011435 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011668 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018170 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018667 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008170 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007563 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.017482 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028438 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020013 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011210 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014206 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022194 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010414 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008788 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007616 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010089 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006518 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007067 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006886 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006518 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006886 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.006323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427113867 6.6045127970
2 0.3068384996 8.3495003033
3 0.3243706351 8.8265739785
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.992470206165819
@@ 2 2 -106.928343093304960
@@ 2 3 -106.910810957802909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.852377 |
| 1 2 | 2 1 | 32 | | -0.311508 |
| 1 2 | 3 1 | 33 | | 0.237412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074674 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080438 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.064321 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.059395 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062198 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069637 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.054945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5091 %
Double Excitation Contribution : 7.4909 %
||T1||/||T2|| : 3.5142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.856638 |
| 2 1 | 2 2 | 17 | | -0.403720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064082 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076925 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.055165 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061662 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.075516 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.055091 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7910 %
Double Excitation Contribution : 7.2090 %
||T1||/||T2|| : 3.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.258980 |
| 1 2 | 2 1 | 32 | | 0.823463 |
| 1 2 | 3 1 | 33 | | 0.328655 |
| 1 2 | 4 1 | 34 | | -0.193122 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062829 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084241 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.060663 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054250 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.071127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053699
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419338753 6.5833556351
2 0.3057131528 8.3188780581
3 0.3220488226 8.7633942474
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993247717580843
@@ 2 2 -106.929468440142699
@@ 2 3 -106.913132770269428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3473 %
Double Excitation Contribution (+/-): 0.8328 % / 1.8199 %
||T1||/||T2|| : 6.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.866210 |
| 1 2 | 2 1 | 32 | | -0.331713 |
| 1 2 | 3 1 | 33 | | 0.236527 |
| 1 2 | 4 1 | 34 | | 0.209658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033862 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040148 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0768 %
Double Excitation Contribution (+/-): 1.0309 % / 1.8923 %
||T1||/||T2|| : 5.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.869278 |
| 2 1 | 2 2 | 17 | | -0.423883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.034255 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038551 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035087 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3599 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8097 %
||T1||/||T2|| : 6.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.287425 |
| 1 2 | 2 1 | 32 | | 0.824989 |
| 1 2 | 3 1 | 33 | | 0.335917 |
| 1 2 | 4 1 | 34 | | -0.214954 |
| 1 2 | 6 1 | 36 | | 0.203887 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038926 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.035468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427113867 6.6045127970
2 0.3068384996 8.3495003033
3 0.3243706351 8.8265739785
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.992470206165805
@@ 3 2 -106.928343093304960
@@ 3 3 -106.910810957802909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.852377 |
| 1 3 | 2 1 | 38 | | -0.311508 |
| 1 3 | 3 1 | 39 | | 0.237412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062198 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069637 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.054945 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074674 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080438 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.064321 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.059395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5091 %
Double Excitation Contribution : 7.4909 %
||T1||/||T2|| : 3.5142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.856638 |
| 3 1 | 2 2 | 17 | | -0.403720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061662 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.075516 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.055091 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064082 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076925 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.055165 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7910 %
Double Excitation Contribution : 7.2090 %
||T1||/||T2|| : 3.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.258980 |
| 1 3 | 2 1 | 38 | | 0.823463 |
| 1 3 | 3 1 | 39 | | 0.328655 |
| 1 3 | 4 1 | 40 | | -0.193122 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054250 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.071127 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062829 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084241 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053699
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419338753 6.5833556351
2 0.3057131528 8.3188780581
3 0.3220488226 8.7633942474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993247717580829
@@ 3 2 -106.929468440142699
@@ 3 3 -106.913132770269414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3473 %
Double Excitation Contribution (+/-): 0.8328 % / 1.8199 %
||T1||/||T2|| : 6.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.866210 |
| 1 3 | 2 1 | 38 | | -0.331713 |
| 1 3 | 3 1 | 39 | | 0.236527 |
| 1 3 | 4 1 | 40 | | 0.209658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035323 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033862 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0768 %
Double Excitation Contribution (+/-): 1.0309 % / 1.8923 %
||T1||/||T2|| : 5.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.869278 |
| 3 1 | 2 2 | 17 | | -0.423883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038226 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.034255 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038551 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3599 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8097 %
||T1||/||T2|| : 6.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.287425 |
| 1 3 | 2 1 | 38 | | 0.824989 |
| 1 3 | 3 1 | 39 | | 0.335917 |
| 1 3 | 4 1 | 40 | | -0.214954 |
| 1 3 | 6 1 | 42 | | 0.203887 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.035468 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3097891635 8.4297919516
2 0.3110377815 8.4637685767
3 0.3869610428 10.5297456107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.925392429432478
@@ 4 2 -106.924143811396149
@@ 4 3 -106.848220550086054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6592 %
Double Excitation Contribution : 7.3408 %
||T1||/||T2|| : 3.5528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.604204 |
| 2 3 | 2 1 | 29 | | -0.288737 |
| 3 2 | 1 1 | 13 | | 0.604241 |
| 3 2 | 2 1 | 14 | | -0.288755 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059167 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8986 %
Double Excitation Contribution : 7.1014 %
||T1||/||T2|| : 3.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.606657 |
| 2 3 | 2 1 | 29 | | -0.286091 |
| 3 2 | 1 1 | 13 | | -0.606615 |
| 3 2 | 2 1 | 14 | | 0.286071 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058951 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192768
Printed all double excitations greater than 0.053297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5360 %
Double Excitation Contribution : 7.4640 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.295470 |
| 2 3 | 2 1 | 29 | | 0.592963 |
| 3 2 | 1 1 | 13 | | 0.295360 |
| 3 2 | 2 1 | 14 | | 0.592747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054866 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079868792 8.3807493015
2 0.3107175280 8.4550540348
3 0.3856093684 10.4929646773
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.927194713715380
@@ 4 2 -106.924464064930561
@@ 4 3 -106.849572224559907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5010 %
Double Excitation Contribution (+/-): 0.7308 % / 1.7682 %
||T1||/||T2|| : 6.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.610753 |
| 2 3 | 2 1 | 29 | | -0.306224 |
| 3 2 | 1 1 | 13 | | 0.610859 |
| 3 2 | 2 1 | 14 | | -0.306279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006518 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006885 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007066 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007065 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006884 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010831 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.013855 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021760 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013944 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012048 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010236 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007076 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009476 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008566 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009082 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016241 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013791 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014487 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007045 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.007403 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010760 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011304 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007505 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008156 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010408 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011283 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.012837 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.013527 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014094 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021170 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023110 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026068 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016067 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018094 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009686 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010007 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011438 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012026 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.018174 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.019109 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006912 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006501 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006970 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006346 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006654 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009421 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008448 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010569 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007199 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009423 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008169 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008176 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006542 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007532 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006849 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007467 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008009 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010701 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006543 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007533 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006851 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007468 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008010 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010703 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015765 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023927 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029434 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020682 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010293 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008565 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009080 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016238 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017718 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.013788 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014484 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007043 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007402 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010758 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011302 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007504 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008154 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010407 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011281 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023924 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029429 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020678 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010829 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013853 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021757 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006911 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006499 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006968 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010290 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012044 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010233 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007075 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009474 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012835 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.013525 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013942 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006345 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006653 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021167 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026063 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018091 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010005 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012024 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019106 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015762 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014091 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009419 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010566 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009421 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008175 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023107 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008446 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016064 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007197 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009684 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011436 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018171 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.006323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3693 %
Double Excitation Contribution (+/-): 0.7622 % / 1.8685 %
||T1||/||T2|| : 6.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.620318 |
| 2 3 | 2 1 | 29 | | -0.294051 |
| 3 2 | 1 1 | 13 | | -0.620190 |
| 3 2 | 2 1 | 14 | | 0.293993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006627 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006629 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007006 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007006 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007008 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007008 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011045 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.014127 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022178 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014556 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012025 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010189 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006877 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009144 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008747 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009263 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016569 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018083 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014055 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014757 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007186 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007547 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010950 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011505 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007654 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008319 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010608 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011497 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013065 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.013768 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014841 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021869 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.024089 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026691 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016668 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018435 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010063 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010150 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011754 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012145 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.018606 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.019379 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006656 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006736 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009674 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008529 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010275 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007390 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009321 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007978 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007741 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006662 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007673 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006973 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007604 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008153 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010898 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.006660 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007671 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006972 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007603 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.008151 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010896 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.018268 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025343 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030303 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021256 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008353 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011318 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008748 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009265 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016573 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018087 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014059 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014760 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007187 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007549 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010952 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011508 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007655 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008321 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010610 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011499 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025347 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030310 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021261 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011048 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014130 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022182 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006657 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006737 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008353 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011320 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012028 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010191 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006878 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009146 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013068 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.013771 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014558 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021873 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026696 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018440 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010152 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012147 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019383 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.018271 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014844 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009676 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010277 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009322 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007742 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024094 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008531 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016672 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007392 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010065 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011756 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018609 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.006488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2773 %
Double Excitation Contribution (+/-): 0.8397 % / 1.8830 %
||T1||/||T2|| : 5.9773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.317812 |
| 2 3 | 2 1 | 29 | | 0.597519 |
| 3 2 | 1 1 | 13 | | 0.317696 |
| 3 2 | 2 1 | 14 | | 0.597293 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006661 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006894 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006897 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006664 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007272 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012600 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008417 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027456 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020235 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010071 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.013877 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020514 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010223 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011075 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007644 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007948 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006716 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006893 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007313 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024217 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013215 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014898 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015919 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010672 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.009571 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010186 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011208 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007898 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008746 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014871 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016208 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.013266 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.014205 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006658 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010779 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011394 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007110 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.009695 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010529 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.012727 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.013419 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015034 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019380 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022144 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024143 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.013073 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018114 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009216 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009249 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011650 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012185 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.017063 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017949 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009586 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015110 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017901 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011290 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007189 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.006646 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007231 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.007725 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010315 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016761 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021804 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010226 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011078 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007646 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007950 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006719 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015117 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017907 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011293 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007275 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012605 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007901 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008750 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014878 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016216 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.013272 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.014211 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006661 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010783 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011398 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016762 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021812 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027470 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020245 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010075 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.013881 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020520 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.006896 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007316 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008422 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007191 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.006648 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007233 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.007728 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010318 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007112 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.009698 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010532 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.012731 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.013423 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013221 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015925 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009574 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011213 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009592 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024224 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015035 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019387 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024155 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018123 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009252 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012189 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017954 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014903 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022154 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010674 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.013080 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009219 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011654 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010191 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.017068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006600
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2351815929157937
Iter. 1: Coupled cluster CCSD energy : -107.2254466200726597
Iter. 2: Coupled cluster CCSD energy : -107.2283139392191771
Iter. 3: Coupled cluster CCSD energy : -107.2297183035512376
Iter. 4: Coupled cluster CCSD energy : -107.2295975181265106
Iter. 5: Coupled cluster CCSD energy : -107.2295684925813788
Iter. 6: Coupled cluster CCSD energy : -107.2295615646314104
Iter. 7: Coupled cluster CCSD energy : -107.2295551638017059
Iter. 8: Coupled cluster CCSD energy : -107.2295520642424975
Iter. 9: Coupled cluster CCSD energy : -107.2295521621707763
Iter. 10: Coupled cluster CCSD energy : -107.2295521719034355
CCSD energy converged to within 0.10D-07 is -107.229552171903
Final 2-norm of the CC vector function: 3.67725449D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2351815929
Total CCSD energy: -107.2295521719
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2776121053 7.5542096575
2 0.3377360240 9.1902647107
3 0.3536046512 9.6220720228
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.951940066644426
@@ 1 2 -106.891816147901238
@@ 1 3 -106.875947520681947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5542 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 | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.841406 |
| 1 1 | 2 2 | 30 | | -0.344885 |
| 1 1 | 3 2 | 31 | | 0.252851 |
| 1 1 | 4 2 | 32 | | 0.218759 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.047117 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.043803 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.047117 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.043803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4126 %
Double Excitation Contribution : 4.5874 %
||T1||/||T2|| : 4.5606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.580695 |
| 2 2 | 2 1 | 58 | | -0.336362 |
| 3 3 | 1 1 | 72 | | -0.580695 |
| 3 3 | 2 1 | 73 | | 0.336362 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.045799 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.045799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2993 %
Double Excitation Contribution : 4.7007 %
||T1||/||T2|| : 4.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.279438 |
| 2 2 | 1 1 | 57 | | 0.594565 |
| 2 2 | 2 1 | 58 | | -0.236965 |
| 3 3 | 1 1 | 72 | | 0.594565 |
| 3 3 | 2 1 | 73 | | -0.236965 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.044107 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043362
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2758557498 7.5064167947
2 0.3275452106 8.9129585713
3 0.3340750549 9.0906446750
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.953696422090502
@@ 1 2 -106.902006961321518
@@ 1 3 -106.895477116959739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3682 %
Double Excitation Contribution (+/-): 0.4847 % / 1.1472 %
||T1||/||T2|| : 7.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844668 |
| 1 1 | 2 2 | 30 | | -0.358077 |
| 1 1 | 3 2 | 31 | | 0.253382 |
| 1 1 | 4 2 | 32 | | 0.235020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006090 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006068 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010495 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005874 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009142 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006371 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.006977 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006470 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009092 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.009554 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011979 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.006497 |
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.007169 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006819 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.008778 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.018786 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.018400 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | -0.010048 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.017146 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.011472 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.015193 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | -0.021109 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.006486 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.007062 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.007395 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007811 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.006954 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.006461 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008752 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.005322 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005898 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.005958 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007162 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005514 |
| 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005695 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009944 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009352 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011421 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015273 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018639 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.019706 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.023729 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.016093 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.019460 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009589 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012557 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.013008 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.015619 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018057 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022030 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005625 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006379 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005426 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007746 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.007891 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010173 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006022 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.007988 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005484 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005194 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.006437 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007673 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009479 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.006075 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005388 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006500 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.005894 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007015 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.005646 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005953 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006460 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005451 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005849 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009944 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009352 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011421 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015273 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018639 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.019706 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.023729 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.016093 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.019460 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009589 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012557 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.013008 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.015619 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018057 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022030 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005625 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006379 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005426 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007746 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.007891 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010173 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006022 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.007988 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005484 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005194 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.006437 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007673 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009479 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.006075 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005388 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006500 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.005894 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007015 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.005646 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005953 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006460 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005451 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6726 %
Double Excitation Contribution (+/-): 0.4804 % / 0.8470 %
||T1||/||T2|| : 8.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.552839 |
| 2 2 | 2 1 | 58 | | -0.367714 |
| 3 3 | 1 1 | 72 | | 0.552839 |
| 3 3 | 2 1 | 73 | | -0.367714 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005555 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.004640 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005707 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005098 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008259 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005193 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.004823 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.008811 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009699 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005445 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.005348 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008288 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.009072 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.005889 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.006310 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.005040 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006686 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007561 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005033 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005416 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.004728 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.005874 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006649 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007907 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.004691 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008324 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009662 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005997 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006766 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005555 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.004640 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005707 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005098 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008259 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005193 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.004823 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008811 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009699 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.005445 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005348 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008288 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009072 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005889 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006310 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.005040 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006686 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007561 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005033 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005416 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.004728 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005874 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006649 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007907 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.004691 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008324 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009662 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005997 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006766 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008691 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017113 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.013241 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009217 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011876 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018654 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008530 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007342 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005792 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008118 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011429 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005270 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013092 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014569 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006938 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.015177 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.013597 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011344 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010305 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006301 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007194 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007753 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008935 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011973 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014199 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014569 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006938 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014207 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011032 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006712 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009813 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005778 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006044 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006209 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007313 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008514 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.015177 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.013597 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011032 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006712 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007682 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.004741 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011344 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010305 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009813 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.005778 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.004741 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005777 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006301 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007194 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007753 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008935 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006044 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006209 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011973 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014199 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007313 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008514 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008691 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.017113 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.013241 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009217 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.011876 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018654 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008530 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007342 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005792 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008118 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011429 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005270 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006395 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006946 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004673 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006946 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004673 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006395 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006946 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004673 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006946 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.004608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.3198 % / 1.1073 %
||T1||/||T2|| : 8.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.575528 |
| 2 2 | 2 1 | 58 | | 0.354097 |
| 3 3 | 1 1 | 72 | | 0.575528 |
| 3 3 | 2 1 | 73 | | -0.354097 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.005976 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006121 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005184 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008722 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005173 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005057 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008896 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010480 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005637 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008321 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.009584 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005302 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006308 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.005298 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006862 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007946 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005354 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.004922 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006188 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.006836 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008278 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008520 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010108 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005587 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006602 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005976 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006121 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005184 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008722 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005173 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.005057 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008896 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.010480 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005637 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008321 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009584 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005302 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006308 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.005298 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006862 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007946 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005354 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.004922 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006188 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006836 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008278 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008520 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010108 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005587 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006602 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.009512 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.018319 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014087 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.009700 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.012463 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.019540 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.008677 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007376 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.005712 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007980 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011125 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.015660 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.006591 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.017202 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.012600 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.018184 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009344 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.013752 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.006499 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.007788 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.007763 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.009806 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.012340 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.015092 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.006591 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.017202 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.015937 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.005882 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012306 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.005117 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.010924 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.005295 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006907 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.006801 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008550 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.012600 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.018184 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.005882 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012306 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.008023 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.005019 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009344 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013752 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005117 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.010924 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.005019 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006099 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006499 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007788 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007763 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009806 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.005295 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006907 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012340 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015092 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006801 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008550 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009512 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018319 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.014087 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009700 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.012463 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019540 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008677 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007376 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005712 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007980 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011125 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006674 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007237 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007125 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006674 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007125 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004778
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735831810 7.4445770518
2 0.3436980676 9.3525001707
3 0.3548684865 9.6564627304
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.955968990896736
@@ 2 2 -106.885854104264354
@@ 2 3 -106.874683685395567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2484 %
Double Excitation Contribution : 4.7516 %
||T1||/||T2|| : 4.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845210 |
| 1 2 | 2 1 | 32 | | -0.342605 |
| 1 2 | 3 1 | 33 | | 0.243088 |
| 1 2 | 4 1 | 34 | | 0.220741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047765 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.059913 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.049529 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.057070 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.046958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution : 4.5072 %
||T1||/||T2|| : 4.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.816616 |
| 2 1 | 2 2 | 17 | | -0.481024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.047994 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043512 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.046523 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4274 %
Double Excitation Contribution : 4.5726 %
||T1||/||T2|| : 4.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.284196 |
| 1 2 | 2 1 | 32 | | 0.796059 |
| 1 2 | 3 1 | 33 | | 0.377484 |
| 1 2 | 4 1 | 34 | | -0.200432 |
| 1 2 | 6 1 | 36 | | 0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.059144 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.056567 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.045711 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.043525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042767
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2706018371 7.3634505560
2 0.3413413517 9.2883706678
3 0.3514060005 9.5622436941
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.958950334849476
@@ 2 2 -106.888210820207235
@@ 2 3 -106.878146171375278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4592 %
Double Excitation Contribution (+/-): 0.3810 % / 1.1598 %
||T1||/||T2|| : 7.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.843641 |
| 1 2 | 2 1 | 32 | | -0.367361 |
| 1 2 | 3 1 | 33 | | 0.237667 |
| 1 2 | 4 1 | 34 | | 0.246893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.029141 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.028241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4564 %
Double Excitation Contribution (+/-): 0.4371 % / 1.1064 %
||T1||/||T2|| : 7.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.814512 |
| 2 1 | 2 2 | 17 | | -0.500731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009636 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009635 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005423 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005900 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006400 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005993 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009000 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005924 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008950 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009982 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011425 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005377 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005620 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007224 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006124 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006460 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009823 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009345 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016798 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018164 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023294 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.013370 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017427 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009885 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012495 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011531 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014023 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018032 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021539 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005428 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005992 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009471 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010923 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.014926 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017285 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019783 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023264 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014731 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017429 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009645 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012311 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011501 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013947 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017916 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021476 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005329 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005992 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.010575 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.010950 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.005692 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010166 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006052 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.008455 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.012431 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010239 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008673 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013380 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.007335 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011850 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008931 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006618 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005901 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.008553 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.018752 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.017291 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | 0.010191 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.015759 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.012383 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.014850 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.019488 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.005649 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.006670 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005257 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.005719 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.006008 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006692 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005897 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007339 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007850 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009515 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.010039 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012083 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005645 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006676 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009429 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011061 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.011275 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.013577 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.010006 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011735 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005491 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.007147 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.007913 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009349 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009901 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.012094 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.005218 |
| 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1304 %
||T1||/||T2|| : 8.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.326016 |
| 1 2 | 2 1 | 32 | | 0.777995 |
| 1 2 | 3 1 | 33 | | 0.384145 |
| 1 2 | 4 1 | 34 | | -0.222889 |
| 1 2 | 6 1 | 36 | | 0.244108 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026925 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735831810 7.4445770518
2 0.3436980676 9.3525001707
3 0.3548684865 9.6564627304
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.955968990896721
@@ 3 2 -106.885854104264354
@@ 3 3 -106.874683685395567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2484 %
Double Excitation Contribution : 4.7516 %
||T1||/||T2|| : 4.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.845210 |
| 1 3 | 2 1 | 38 | | -0.342605 |
| 1 3 | 3 1 | 39 | | 0.243088 |
| 1 3 | 4 1 | 40 | | 0.220741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.046958 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047765 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.059913 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.049529 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.057070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution : 4.5072 %
||T1||/||T2|| : 4.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.816616 |
| 3 1 | 2 2 | 17 | | -0.481024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.046523 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043036 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.047994 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4274 %
Double Excitation Contribution : 4.5726 %
||T1||/||T2|| : 4.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.284196 |
| 1 3 | 2 1 | 38 | | 0.796059 |
| 1 3 | 3 1 | 39 | | 0.377484 |
| 1 3 | 4 1 | 40 | | -0.200432 |
| 1 3 | 6 1 | 42 | | 0.216478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.045711 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.043525 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.059144 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.056567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042767
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2706018371 7.3634505560
2 0.3413413517 9.2883706678
3 0.3514060005 9.5622436941
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.958950334849462
@@ 3 2 -106.888210820207235
@@ 3 3 -106.878146171375249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4592 %
Double Excitation Contribution (+/-): 0.3810 % / 1.1598 %
||T1||/||T2|| : 7.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.843641 |
| 1 3 | 2 1 | 38 | | -0.367361 |
| 1 3 | 3 1 | 39 | | 0.237667 |
| 1 3 | 4 1 | 40 | | 0.246893 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.029141 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.028241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4564 %
Double Excitation Contribution (+/-): 0.4371 % / 1.1064 %
||T1||/||T2|| : 7.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.814512 |
| 3 1 | 2 2 | 17 | | -0.500731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009635 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009636 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005423 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005901 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006400 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005993 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009000 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005924 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008950 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009982 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011425 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005377 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005620 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007224 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006124 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006460 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010923 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017285 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023264 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017429 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012311 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013947 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021476 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005992 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009823 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009345 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016798 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018164 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023294 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013370 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017427 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009885 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012495 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011531 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014023 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018032 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021539 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005428 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005992 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.010575 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.010950 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.005692 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010166 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006052 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.008455 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.012431 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006676 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011061 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013577 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011735 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007147 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009349 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012094 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008931 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006618 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005900 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.008553 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.018752 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.017291 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | 0.010191 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.015759 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.012383 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.014850 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.019488 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.005649 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.006670 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005257 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.005719 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.006008 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006692 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.005218 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010239 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008673 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.013380 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.007335 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011850 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005897 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007339 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007850 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.009515 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.010039 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.012083 |
| 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005298 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005645 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009429 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.011275 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.010006 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005491 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.007913 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009901 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009471 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.014926 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019783 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.014731 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009645 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011501 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017916 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1304 %
||T1||/||T2|| : 8.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.326016 |
| 1 3 | 2 1 | 38 | | 0.777995 |
| 1 3 | 3 1 | 39 | | 0.384145 |
| 1 3 | 4 1 | 40 | | -0.222889 |
| 1 3 | 6 1 | 42 | | 0.244108 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026925 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3377332298 9.1901886765
2 0.3390894977 9.2270946046
3 0.4192724677 11.4089842061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.891818942106141
@@ 4 2 -106.890462674160801
@@ 4 3 -106.810279704244408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2357 %
Double Excitation Contribution : 4.7643 %
||T1||/||T2|| : 4.4709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580156 |
| 2 3 | 2 1 | 29 | | -0.336046 |
| 3 2 | 1 1 | 13 | | 0.580154 |
| 3 2 | 2 1 | 14 | | -0.336045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013477 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013477 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014589 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014459 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014459 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014589 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019613 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.025529 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039487 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009351 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018052 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023709 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020155 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010880 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015893 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021280 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.009808 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.010135 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.021057 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.019223 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.010656 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015939 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012494 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016665 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.020295 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026599 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034029 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.025634 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015848 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.019622 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.030456 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.010548 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011822 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010059 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012398 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012829 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017758 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.019461 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017217 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.008848 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012876 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016077 |
| 3 1 2 1 | 6 3 1 2 | 18 31 | 5374 | -0.008806 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008814 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012056 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012353 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017580 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.009412 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008814 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012056 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012353 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017580 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.009412 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020820 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031828 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.041644 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.031946 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.009789 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013852 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020121 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.010135 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021057 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019223 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.010656 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015939 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012494 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016665 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031828 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.041645 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.031946 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019613 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.025529 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039487 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009351 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.010548 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011822 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010059 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013852 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020121 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023709 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.020155 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010880 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015893 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021280 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.009809 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.020295 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018052 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009789 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012398 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026599 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034029 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.025634 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015848 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.019622 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030456 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020820 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012829 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017758 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019461 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.017217 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008848 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012876 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016077 |
| 2 2 3 2 | 6 5 1 1 | 33 61 | 6649 | -0.008806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.008731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4768 %
Double Excitation Contribution : 4.5232 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.582180 |
| 2 3 | 2 1 | 29 | | -0.334550 |
| 3 2 | 1 1 | 13 | | -0.582177 |
| 3 2 | 2 1 | 14 | | 0.334549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013530 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013530 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014663 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014663 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008573 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008573 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014663 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008573 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014663 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008573 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019561 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.025408 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.039446 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009333 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.017836 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022296 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.019170 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.010630 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.015524 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.020911 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.010159 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.021160 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.019283 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.010695 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.016003 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012543 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016733 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.020375 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026375 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.033931 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.025585 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015891 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.019708 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030632 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.010539 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011779 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010044 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008514 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.012380 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012360 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017082 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019062 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.016812 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008800 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.012857 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.016145 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008773 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012076 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012357 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017634 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.009434 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008773 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012075 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012357 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017634 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.009434 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.017836 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030128 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041022 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.031455 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009737 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.008606 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017082 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.010159 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021160 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019283 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.010695 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016003 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012543 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016733 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030128 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.041022 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.031455 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019561 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.025408 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039446 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009334 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.010539 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011779 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010045 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.008606 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017082 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022296 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.019170 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010630 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015524 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020911 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.020375 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017836 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009737 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008514 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012380 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026375 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.033931 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.025585 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015891 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.019708 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030632 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017836 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012360 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017082 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019062 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.016812 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008800 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012857 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.008507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3480 %
Double Excitation Contribution : 4.6520 %
||T1||/||T2|| : 4.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.360236 |
| 2 3 | 2 1 | 29 | | 0.563262 |
| 3 2 | 1 1 | 13 | | 0.360180 |
| 3 2 | 2 1 | 14 | | 0.563175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013075 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013077 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008919 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009029 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014187 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014032 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009030 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014034 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008920 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014190 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012556 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.014984 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025884 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011011 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.039427 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.032531 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018623 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.025708 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037491 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008985 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.012212 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.010462 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011519 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | -0.008917 |
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009190 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.014524 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011400 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.009360 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.009659 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011319 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012275 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012829 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021279 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.013355 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010036 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.010941 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020221 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.010111 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019366 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019237 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.009802 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016172 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.010649 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.015629 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020477 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013373 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028507 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.031780 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026971 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014910 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.020291 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.028670 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.011873 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010760 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011322 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011320 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012840 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017015 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.026199 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.018046 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011527 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012162 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016980 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.009590 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.016944 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.032939 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.014527 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011402 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.009361 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.009660 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011321 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017018 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.026203 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.018049 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012558 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.014987 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025888 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.010112 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.019369 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019240 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.009804 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016175 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.016947 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.032943 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.039433 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.032536 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018626 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.025712 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037497 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008986 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.012213 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.010464 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011521 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012277 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011013 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011528 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012164 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016983 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.010651 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.015632 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020480 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | -0.008919 |
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009191 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012832 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021283 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.013357 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010037 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.010943 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020224 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012842 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.009592 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.013376 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028512 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.031785 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026975 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014913 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.020294 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.028675 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.011874 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.008627
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3340730932 9.0905912946
2 0.3385670318 9.2128775841
3 0.4174517579 11.3594401733
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.895479078655427
@@ 4 2 -106.890985140069617
@@ 4 3 -106.812100414003339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.3198 % / 1.1073 %
||T1||/||T2|| : 8.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.575526 |
| 2 3 | 2 1 | 29 | | -0.354098 |
| 3 2 | 1 1 | 13 | | 0.575524 |
| 3 2 | 2 1 | 14 | | -0.354098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006675 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006675 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007126 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007238 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007238 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007126 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009687 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.012616 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019574 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006947 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011710 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009979 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005671 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008268 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011238 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.005056 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008896 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010479 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008321 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009584 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.005298 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006863 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007946 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004922 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006188 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006836 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008279 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008521 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010107 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006590 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011947 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012601 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016310 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009344 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012316 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006499 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007802 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007763 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009652 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012341 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015057 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.005638 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005302 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006308 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005353 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005587 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006603 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007149 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005883 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009272 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005116 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008320 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005295 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006620 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006801 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008437 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005977 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006121 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005184 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008722 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005977 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006121 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005184 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008722 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008713 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014767 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020191 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.015523 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005173 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008789 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.005056 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008896 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010479 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008321 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009584 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.005298 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006863 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007946 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004922 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006188 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006836 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008279 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014767 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020191 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015523 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009687 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.012616 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019574 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005638 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.005302 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006308 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005353 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008789 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011710 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009979 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005671 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008268 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011238 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008521 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010107 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006947 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005173 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005587 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006603 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011947 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016310 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012316 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007802 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009652 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015057 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008713 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006590 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007149 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009272 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008320 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006620 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008437 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012601 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005883 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009344 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.005116 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006499 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007763 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005295 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012341 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4928 %
Double Excitation Contribution (+/-): 0.3339 % / 1.1733 %
||T1||/||T2|| : 8.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.589774 |
| 2 3 | 2 1 | 29 | | -0.341210 |
| 3 2 | 1 1 | 13 | | -0.589773 |
| 3 2 | 2 1 | 14 | | 0.341210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006864 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006864 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007339 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007339 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007339 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007339 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009977 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013003 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020128 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007243 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011927 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010087 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005542 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008107 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010908 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005166 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009084 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008498 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009784 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005418 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006992 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008112 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005048 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006351 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007002 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008474 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008698 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010324 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007075 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012393 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013320 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016817 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009860 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.012650 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006878 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007984 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008137 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009835 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012856 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015358 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005375 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005086 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006048 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005135 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005345 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006321 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007175 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005979 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009051 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005280 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008203 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005420 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006342 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006754 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007983 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006129 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006281 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005307 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008932 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006129 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006281 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005307 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008932 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010468 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016054 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021089 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016192 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.004968 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006855 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009958 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.005166 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009084 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008498 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009784 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.005418 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006992 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008112 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005048 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006351 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007002 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008474 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016054 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021089 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016192 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009977 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013003 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020128 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005375 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.005086 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006048 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005135 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006855 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009958 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011927 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010087 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005542 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008107 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010908 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008698 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010324 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007243 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.004968 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005345 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006321 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012393 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016817 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012650 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007984 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009835 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015358 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010468 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007075 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007175 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009051 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008203 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006342 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007983 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013320 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005979 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009860 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.005280 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006878 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008137 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005420 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012856 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.004911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4826 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1497 %
||T1||/||T2|| : 8.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.387050 |
| 2 3 | 2 1 | 29 | | 0.555193 |
| 3 2 | 1 1 | 13 | | 0.387054 |
| 3 2 | 2 1 | 14 | | 0.555200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006433 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006433 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006865 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007000 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006999 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006865 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006761 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008165 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013870 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.019257 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015049 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009136 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.012508 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018466 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005277 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.006661 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.007725 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005418 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006124 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005028 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005123 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005075 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006041 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005512 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006589 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013510 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008972 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010361 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011537 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008212 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007943 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005422 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006044 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009028 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010849 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005018 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008140 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009600 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008039 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009533 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006908 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008008 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.005261 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006305 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007727 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008518 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010137 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008736 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010699 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012488 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015456 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007231 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012137 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006158 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007285 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007757 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009793 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011422 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014099 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006069 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006069 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005881 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010808 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014151 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010313 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005692 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005968 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.004964 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008377 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009998 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013533 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.006661 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.007725 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005418 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006124 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005028 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005123 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005075 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006041 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010808 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014151 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010313 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006761 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008165 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013870 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005018 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008140 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009600 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008039 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009533 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006908 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008008 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009997 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013533 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.019256 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015049 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009136 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.012508 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018466 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005277 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005512 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006589 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005692 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005968 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.004964 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008376 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.005261 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006305 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007727 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008517 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010137 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008972 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011537 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007943 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005422 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006044 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010849 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005881 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013510 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008736 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010699 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015456 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012137 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007285 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009793 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014099 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010361 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012487 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008212 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007230 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006158 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007757 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009028 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.004927
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2295521719034355
Iter. 1: Coupled cluster CC3 energy : -107.2381636648201493
Iter. 2: Coupled cluster CC3 energy : -107.2376405226383724
Iter. 3: Coupled cluster CC3 energy : -107.2377392740298916
Iter. 4: Coupled cluster CC3 energy : -107.2377946877184343
Iter. 5: Coupled cluster CC3 energy : -107.2377989559472411
Iter. 6: Coupled cluster CC3 energy : -107.2377941999351663
Iter. 7: Coupled cluster CC3 energy : -107.2377945836642965
Iter. 8: Coupled cluster CC3 energy : -107.2377949761073950
Iter. 9: Coupled cluster CC3 energy : -107.2377948748502376
Iter. 10: Coupled cluster CC3 energy : -107.2377949094432523
Iter. 11: Coupled cluster CC3 energy : -107.2377949125231282
CC3 energy converged to within 0.10D-07 is -107.237794912523
Final 2-norm of the CC vector function: 5.32541790D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2295521719
Total CC3 energy: -107.2377949125
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.353605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739608205 7.4548531458
2 0.3376708709 9.1884918050
3 0.3512895622 9.5590752451
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.963834091995778
@@ 1 2 -106.900124041607313
@@ 1 3 -106.886505350356941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3628 %
Double Excitation Contribution : 8.6372 %
||T1||/||T2|| : 3.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.824689 |
| 1 1 | 2 2 | 30 | | -0.330943 |
| 1 1 | 3 2 | 31 | | 0.254597 |
| 1 1 | 4 2 | 32 | | 0.210947 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068522 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078102 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061725 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068522 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078102 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5591 %
Double Excitation Contribution : 7.4409 %
||T1||/||T2|| : 3.5269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.570748 |
| 2 2 | 2 1 | 58 | | -0.333027 |
| 3 3 | 1 1 | 72 | | -0.570748 |
| 3 3 | 2 1 | 73 | | 0.333027 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064137 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063163 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064137 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.063163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4788 %
Double Excitation Contribution : 8.5212 %
||T1||/||T2|| : 3.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.225653 |
| 2 2 | 1 1 | 57 | | 0.591089 |
| 2 2 | 2 1 | 58 | | -0.248819 |
| 3 3 | 1 1 | 72 | | 0.591089 |
| 3 3 | 2 1 | 73 | | -0.248819 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062943 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063330 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.059930 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062943 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.063330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.191289
Printed all double excitations greater than 0.058382
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= 0.351290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273967 7.455015
2 0.337673 9.188546
3 0.351294 9.559206
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.886500547989769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3707 %
Double Excitation Contribution : 8.6293 %
||T1||/||T2|| : 3.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.824729 |
| 1 1 | 2 2 | 30 | | -0.330962 |
| 1 1 | 3 2 | 31 | | 0.254604 |
| 1 1 | 4 2 | 32 | | 0.210944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068468 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078055 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061692 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068468 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078055 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191176
Printed all double excitations greater than 0.058751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5638 %
Double Excitation Contribution : 7.4362 %
||T1||/||T2|| : 3.5281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.570780 |
| 2 2 | 2 1 | 58 | | -0.333008 |
| 3 3 | 1 1 | 72 | | -0.570780 |
| 3 3 | 2 1 | 73 | | 0.333008 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064104 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063141 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064104 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.063141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4860 %
Double Excitation Contribution : 8.5140 %
||T1||/||T2|| : 3.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.225659 |
| 2 2 | 1 1 | 57 | | 0.591111 |
| 2 2 | 2 1 | 58 | | -0.248828 |
| 3 3 | 1 1 | 72 | | 0.591111 |
| 3 3 | 2 1 | 73 | | -0.248828 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062905 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063299 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.059882 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062905 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.063299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.191297
Printed all double excitations greater than 0.058358
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= 0.337673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273990 7.455659
2 0.337672 9.188517
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 -106.900123103935570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4172 %
Double Excitation Contribution : 8.5828 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.824949 |
| 1 1 | 2 2 | 30 | | -0.331038 |
| 1 1 | 3 2 | 31 | | 0.254653 |
| 1 1 | 4 2 | 32 | | 0.210994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068109 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.077740 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061480 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068109 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.077740 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5902 %
Double Excitation Contribution : 7.4098 %
||T1||/||T2|| : 3.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.570900 |
| 2 2 | 2 1 | 58 | | -0.333005 |
| 3 3 | 1 1 | 72 | | -0.570900 |
| 3 3 | 2 1 | 73 | | 0.333005 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063903 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062999 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.063903 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.062999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054442
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274128 7.459390
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274128 7.459398
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 -106.963667067984844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6197 %
Double Excitation Contribution : 8.3803 %
||T1||/||T2|| : 3.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.825737 |
| 1 1 | 2 2 | 30 | | -0.331683 |
| 1 1 | 3 2 | 31 | | 0.254666 |
| 1 1 | 4 2 | 32 | | 0.211510 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066535 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.076365 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.060526 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066535 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.076365 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.060526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057898
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.334075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726394566 7.4188970043
2 0.3291660252 8.9570631794
3 0.3347772904 9.1097534736
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.965155455925498
@@ 1 2 -106.908628887367826
@@ 1 3 -106.903017622132012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5630 %
Double Excitation Contribution (+/-): 1.2062 % / 2.2307 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.840199 |
| 1 1 | 2 2 | 30 | | -0.346931 |
| 1 1 | 3 2 | 31 | | 0.258750 |
| 1 1 | 4 2 | 32 | | 0.228192 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039619 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7075 %
Double Excitation Contribution (+/-): 0.9818 % / 1.3107 %
||T1||/||T2|| : 6.5284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.553405 |
| 2 2 | 2 1 | 58 | | -0.364076 |
| 3 3 | 1 1 | 72 | | 0.553405 |
| 3 3 | 2 1 | 73 | | -0.364076 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006779 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006611 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008880 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007778 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008060 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014519 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015258 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008369 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007939 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012157 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012769 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008094 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008405 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006570 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008605 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009468 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006237 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006569 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006913 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007696 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009037 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009222 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010579 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006584 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007327 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006779 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006611 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008880 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007778 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008060 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014519 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015258 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008369 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007939 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012157 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012769 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008094 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008405 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006570 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008605 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009468 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006237 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006569 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006913 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007696 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009037 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009222 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010579 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006584 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007327 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013448 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024410 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018391 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010695 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014053 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020481 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011782 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009750 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006620 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009472 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012334 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025301 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026284 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011961 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024459 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021238 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017943 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015615 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007779 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008767 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009833 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011072 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013472 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015929 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026284 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011961 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023614 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016507 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010096 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014312 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008297 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007377 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007573 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007884 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009359 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024459 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021238 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016507 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010096 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009866 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006072 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017943 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015615 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014312 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008297 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006072 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007340 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007779 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008767 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009833 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011072 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007377 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007573 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013472 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015929 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007884 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009359 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013448 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024410 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018391 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010695 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014053 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020481 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011782 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009750 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006620 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009472 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012334 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006779 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007403 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007403 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006779 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007403 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.006056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5300 %
Double Excitation Contribution (+/-): 0.5849 % / 1.8851 %
||T1||/||T2|| : 6.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.573357 |
| 2 2 | 2 1 | 58 | | 0.351620 |
| 3 3 | 1 1 | 72 | | 0.573357 |
| 3 3 | 2 1 | 73 | | -0.351620 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007268 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007085 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009347 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007909 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008402 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014742 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016428 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007481 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008396 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012287 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013448 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007458 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008444 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006890 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008836 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009932 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006538 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007261 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007893 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009433 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009402 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011040 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007206 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007268 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007085 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009347 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007909 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008402 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014742 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016428 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007481 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008396 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012287 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013448 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007458 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008444 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006890 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008836 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009932 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006538 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007261 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007893 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009433 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009402 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011040 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007206 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.014598 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.026008 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019490 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011226 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014716 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021389 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012033 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009836 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006581 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.009390 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012094 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.028104 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.012042 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.029046 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.020716 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027682 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014905 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.020573 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008153 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009297 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.009904 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012037 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013989 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016721 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012042 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.029046 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025065 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.009370 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.017609 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007707 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015277 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006702 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008266 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007632 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009177 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020716 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027682 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009370 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.017609 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009916 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014905 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.020573 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007707 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015277 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.007489 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008153 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009297 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009904 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012037 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006702 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008266 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013989 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016721 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007632 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009177 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014598 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026008 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019490 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011226 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014716 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021389 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012033 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009836 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006581 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009390 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012094 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007046 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007683 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007574 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007046 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007574 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.006286
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= 0.334777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272648 7.419124
2 0.329172 8.957216
3 0.334783 9.109909
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.903011924189997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5630 %
Double Excitation Contribution (+/-): 1.2062 % / 2.2307 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.840199 |
| 1 1 | 2 2 | 30 | | -0.346931 |
| 1 1 | 3 2 | 31 | | 0.258750 |
| 1 1 | 4 2 | 32 | | 0.228192 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039619 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7075 %
Double Excitation Contribution (+/-): 0.9818 % / 1.3107 %
||T1||/||T2|| : 6.5284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.553405 |
| 2 2 | 2 1 | 58 | | -0.364076 |
| 3 3 | 1 1 | 72 | | 0.553405 |
| 3 3 | 2 1 | 73 | | -0.364076 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006779 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006611 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008880 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007778 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008060 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014519 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015258 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008369 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007939 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012157 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012769 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008094 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008405 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006570 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008605 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009468 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006237 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006569 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006913 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007696 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009037 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009222 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010579 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006584 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007327 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006779 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006611 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008880 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007778 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008060 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014519 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015258 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008369 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007939 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012157 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012769 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008094 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008405 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006570 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008605 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009468 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006237 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006569 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006913 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007696 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009037 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009222 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010579 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006584 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007327 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013448 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024410 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018391 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010695 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014053 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020481 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011782 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009750 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006620 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009472 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012334 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025301 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026284 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011961 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024459 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021238 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017943 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015615 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007779 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008767 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009833 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011072 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013472 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015929 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026284 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011961 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023614 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016507 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010096 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014312 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008297 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007377 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007573 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007884 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009359 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024459 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021238 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016507 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010096 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009866 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006072 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017943 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015615 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014312 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008297 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006072 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007340 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007779 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008767 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009833 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011072 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007377 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007573 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013472 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015929 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007884 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009359 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013448 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024410 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018391 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010695 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014053 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020481 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011782 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009750 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006620 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009472 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012334 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006779 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007403 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007403 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006779 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007403 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.006056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5300 %
Double Excitation Contribution (+/-): 0.5849 % / 1.8851 %
||T1||/||T2|| : 6.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.573357 |
| 2 2 | 2 1 | 58 | | 0.351620 |
| 3 3 | 1 1 | 72 | | 0.573357 |
| 3 3 | 2 1 | 73 | | -0.351620 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007268 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007085 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009347 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007909 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008402 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014742 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016428 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007481 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008396 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012287 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013448 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007458 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008444 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006890 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008836 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009932 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006538 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007261 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007893 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009433 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009402 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011040 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007206 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007268 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007085 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009347 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007909 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008402 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014742 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016428 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007481 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008396 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012287 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013448 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007458 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008444 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006890 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008836 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009932 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006538 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007261 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007893 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009433 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009402 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011040 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007206 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.014598 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.026008 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019490 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011226 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014716 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021389 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012033 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009836 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006581 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.009390 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012094 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.028104 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.012042 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.029046 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.020716 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027682 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014905 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.020573 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008153 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009297 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.009904 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012037 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013989 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016721 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012042 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.029046 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025065 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.009370 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.017609 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007707 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015277 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006702 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008266 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007632 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009177 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020716 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027682 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009370 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.017609 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009916 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014905 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.020573 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007707 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015277 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.007489 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008153 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009297 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009904 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012037 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006702 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008266 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013989 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016721 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007632 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009177 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014598 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026008 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019490 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011226 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014716 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021389 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012033 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009836 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006581 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009390 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012094 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007046 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007683 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007574 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007046 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007574 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.006286
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= 0.329172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272656 7.419350
2 0.329163 8.956984
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.908631803704267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5708 %
Double Excitation Contribution (+/-): 1.2032 % / 2.2261 %
||T1||/||T2|| : 5.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.840248 |
| 1 1 | 2 2 | 30 | | -0.346924 |
| 1 1 | 3 2 | 31 | | 0.258744 |
| 1 1 | 4 2 | 32 | | 0.228207 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039563 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7108 %
Double Excitation Contribution (+/-): 0.9801 % / 1.3091 %
||T1||/||T2|| : 6.5332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.553425 |
| 2 2 | 2 1 | 58 | | -0.364080 |
| 3 3 | 1 1 | 72 | | 0.553425 |
| 3 3 | 2 1 | 73 | | -0.364080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006775 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006608 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008878 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007766 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008047 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014501 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015239 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008362 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007931 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012147 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012757 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008089 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008399 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006566 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008600 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009463 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006234 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006566 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006912 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007695 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009034 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009221 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010577 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006583 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007326 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006775 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006608 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008878 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007766 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008047 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014501 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015239 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008362 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007931 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012147 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012757 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008089 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008399 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006566 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008600 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009463 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006234 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006566 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006912 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007695 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009034 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009221 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010577 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006583 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007326 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013428 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024386 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018379 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010691 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014049 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020478 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011770 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009742 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006618 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009469 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012333 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025260 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026248 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011944 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024432 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021212 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017926 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015600 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007776 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008763 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009829 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011069 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013469 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015927 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026248 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011944 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023587 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016495 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010085 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014301 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008291 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007374 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007570 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007882 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009358 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024432 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021212 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016495 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010085 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009863 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006070 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017926 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015600 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014301 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008291 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006070 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007336 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007776 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008763 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009829 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011069 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007374 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007570 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013469 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015927 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007882 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009358 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013428 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024386 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018379 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010691 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014049 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020478 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011770 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009742 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006618 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009469 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012333 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006778 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007402 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007402 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006778 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007402 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.006052
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272758 7.422112
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272759 7.422143
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 -106.965036166933643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6584 %
Double Excitation Contribution (+/-): 1.1644 % / 2.1771 %
||T1||/||T2|| : 5.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.840534 |
| 1 1 | 2 2 | 30 | | -0.347240 |
| 1 1 | 3 2 | 31 | | 0.258664 |
| 1 1 | 4 2 | 32 | | 0.228544 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.038931 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.038931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036560
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.354868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2721801222 7.4063978791
2 0.3415968068 9.2953219553
3 0.3548188130 9.6551110457
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965614790337852
@@ 2 2 -106.896198105702780
@@ 2 3 -106.882976099513826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7120 %
Double Excitation Contribution : 8.2880 %
||T1||/||T2|| : 3.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.828506 |
| 1 2 | 2 1 | 32 | | -0.334348 |
| 1 2 | 3 1 | 33 | | 0.242937 |
| 1 2 | 4 1 | 34 | | 0.217502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073621 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085475 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068594 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061134 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065255 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.074046 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.801331 |
| 2 1 | 2 2 | 17 | | -0.473014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064311 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076114 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062475 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2789 %
Double Excitation Contribution : 7.7211 %
||T1||/||T2|| : 3.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.275641 |
| 1 2 | 2 1 | 32 | | 0.782874 |
| 1 2 | 3 1 | 33 | | 0.371420 |
| 1 2 | 4 1 | 34 | | -0.203045 |
| 1 2 | 6 1 | 36 | | 0.211933 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062303 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.082353 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | 0.056064 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.061045 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.069851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055574
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= 0.354819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272180 7.406396
2 0.341597 9.295320
3 0.354819 9.655109
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.882976192106270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7120 %
Double Excitation Contribution : 8.2880 %
||T1||/||T2|| : 3.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.828506 |
| 1 2 | 2 1 | 32 | | -0.334348 |
| 1 2 | 3 1 | 33 | | 0.242937 |
| 1 2 | 4 1 | 34 | | 0.217502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073621 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085475 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068594 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061134 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065255 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.074046 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.801331 |
| 2 1 | 2 2 | 17 | | -0.473014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064311 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076114 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062475 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2789 %
Double Excitation Contribution : 7.7211 %
||T1||/||T2|| : 3.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.275641 |
| 1 2 | 2 1 | 32 | | 0.782874 |
| 1 2 | 3 1 | 33 | | 0.371420 |
| 1 2 | 4 1 | 34 | | -0.203045 |
| 1 2 | 6 1 | 36 | | 0.211933 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062303 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.082353 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | 0.056064 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.061045 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.069851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055574
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= 0.341597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272190 7.406665
2 0.341609 9.295663
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.896185557805765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7480 %
Double Excitation Contribution : 8.2520 %
||T1||/||T2|| : 3.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.828670 |
| 1 2 | 2 1 | 32 | | -0.334414 |
| 1 2 | 3 1 | 33 | | 0.243004 |
| 1 2 | 4 1 | 34 | | 0.217524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073370 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085244 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068440 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061130 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064968 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.073790 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.058890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191570
Printed all double excitations greater than 0.057453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9362 %
Double Excitation Contribution : 8.0638 %
||T1||/||T2|| : 3.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.801531 |
| 2 1 | 2 2 | 17 | | -0.473068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064033 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.075858 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062188 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056794
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272236 7.407920
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.965558839262457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9246 %
Double Excitation Contribution : 8.0754 %
||T1||/||T2|| : 3.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.829518 |
| 1 2 | 2 1 | 32 | | -0.334722 |
| 1 2 | 3 1 | 33 | | 0.243164 |
| 1 2 | 4 1 | 34 | | 0.217664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072139 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.084129 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.067681 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061089 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063534 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.072528 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.058022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191755
Printed all double excitations greater than 0.056835
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.351406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701966417 7.3524246295
2 0.3397891345 9.2461326900
3 0.3518118782 9.5732881872
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.967598270824908
@@ 2 2 -106.898005777996687
@@ 2 3 -106.885983034327410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1141 %
Double Excitation Contribution (+/-): 0.8116 % / 2.0743 %
||T1||/||T2|| : 5.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.840148 |
| 1 2 | 2 1 | 32 | | -0.359329 |
| 1 2 | 3 1 | 33 | | 0.241549 |
| 1 2 | 4 1 | 34 | | 0.241743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035246 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042357 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0393 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.810920 |
| 2 1 | 2 2 | 17 | | -0.496248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037706 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.7523 % / 1.9522 %
||T1||/||T2|| : 5.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.313088 |
| 1 2 | 2 1 | 32 | | 0.778022 |
| 1 2 | 3 1 | 33 | | 0.380604 |
| 1 2 | 4 1 | 34 | | -0.226279 |
| 1 2 | 6 1 | 36 | | 0.240911 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038405 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.351812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270201 7.352533
2 0.339793 9.246246
3 0.351816 9.573389
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.885979339118364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1141 %
Double Excitation Contribution (+/-): 0.8116 % / 2.0743 %
||T1||/||T2|| : 5.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.840147 |
| 1 2 | 2 1 | 32 | | -0.359331 |
| 1 2 | 3 1 | 33 | | 0.241548 |
| 1 2 | 4 1 | 34 | | 0.241744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035246 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042357 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0393 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.810920 |
| 2 1 | 2 2 | 17 | | -0.496248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037706 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.7523 % / 1.9522 %
||T1||/||T2|| : 5.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.313091 |
| 1 2 | 2 1 | 32 | | 0.778020 |
| 1 2 | 3 1 | 33 | | 0.380605 |
| 1 2 | 4 1 | 34 | | -0.226278 |
| 1 2 | 6 1 | 36 | | 0.240910 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038405 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.339793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270194 7.352360
2 0.339795 9.246294
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 -106.897999866248171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1268 %
Double Excitation Contribution (+/-): 0.8071 % / 2.0662 %
||T1||/||T2|| : 5.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.840201 |
| 1 2 | 2 1 | 32 | | -0.359368 |
| 1 2 | 3 1 | 33 | | 0.241582 |
| 1 2 | 4 1 | 34 | | 0.241730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035132 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042250 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0158 %
Double Excitation Contribution (+/-): 0.9535 % / 2.0308 %
||T1||/||T2|| : 5.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.811002 |
| 2 1 | 2 2 | 17 | | -0.496267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037588 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034550
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270197 7.352433
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.967597977326207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7823 % / 2.0194 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.840500 |
| 1 2 | 2 1 | 32 | | -0.359548 |
| 1 2 | 3 1 | 33 | | 0.241587 |
| 1 2 | 4 1 | 34 | | 0.241847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034481 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.041664 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.036758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.354868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2721801222 7.4063978791
2 0.3415968068 9.2953219553
3 0.3548188130 9.6551110457
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965614790337852
@@ 3 2 -106.896198105702780
@@ 3 3 -106.882976099513826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7120 %
Double Excitation Contribution : 8.2880 %
||T1||/||T2|| : 3.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.828506 |
| 1 3 | 2 1 | 38 | | -0.334348 |
| 1 3 | 3 1 | 39 | | 0.242937 |
| 1 3 | 4 1 | 40 | | 0.217502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065255 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.074046 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059062 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073621 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085475 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068594 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.801331 |
| 3 1 | 2 2 | 17 | | -0.473014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062475 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074870 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064311 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2789 %
Double Excitation Contribution : 7.7211 %
||T1||/||T2|| : 3.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.275641 |
| 1 3 | 2 1 | 38 | | 0.782874 |
| 1 3 | 3 1 | 39 | | 0.371420 |
| 1 3 | 4 1 | 40 | | -0.203045 |
| 1 3 | 6 1 | 42 | | 0.211933 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.069851 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062303 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.082353 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | 0.056064 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.061045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055574
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= 0.354819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272180 7.406396
2 0.341597 9.295320
3 0.354819 9.655109
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.882976192106270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7120 %
Double Excitation Contribution : 8.2880 %
||T1||/||T2|| : 3.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.828506 |
| 1 3 | 2 1 | 38 | | -0.334348 |
| 1 3 | 3 1 | 39 | | 0.242937 |
| 1 3 | 4 1 | 40 | | 0.217502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065255 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.074046 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059062 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073621 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085475 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068594 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.801331 |
| 3 1 | 2 2 | 17 | | -0.473014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062475 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074870 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064311 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2789 %
Double Excitation Contribution : 7.7211 %
||T1||/||T2|| : 3.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.275641 |
| 1 3 | 2 1 | 38 | | 0.782874 |
| 1 3 | 3 1 | 39 | | 0.371420 |
| 1 3 | 4 1 | 40 | | -0.203045 |
| 1 3 | 6 1 | 42 | | 0.211933 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.069851 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062303 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.082353 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | 0.056064 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.061045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055574
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= 0.341597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272190 7.406665
2 0.341609 9.295663
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.896185557805765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7480 %
Double Excitation Contribution : 8.2520 %
||T1||/||T2|| : 3.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.828670 |
| 1 3 | 2 1 | 38 | | -0.334414 |
| 1 3 | 3 1 | 39 | | 0.243004 |
| 1 3 | 4 1 | 40 | | 0.217524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064968 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.073790 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.058890 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073370 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085244 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068440 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191570
Printed all double excitations greater than 0.057453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9362 %
Double Excitation Contribution : 8.0638 %
||T1||/||T2|| : 3.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.801531 |
| 3 1 | 2 2 | 17 | | -0.473068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062188 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074610 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064033 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.075858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056794
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272236 7.407920
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.965558839262457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9246 %
Double Excitation Contribution : 8.0754 %
||T1||/||T2|| : 3.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.829518 |
| 1 3 | 2 1 | 38 | | -0.334722 |
| 1 3 | 3 1 | 39 | | 0.243164 |
| 1 3 | 4 1 | 40 | | 0.217664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063534 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.072528 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.058022 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072139 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.084129 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.067681 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191755
Printed all double excitations greater than 0.056835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.351406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701966417 7.3524246295
2 0.3397891345 9.2461326900
3 0.3518118782 9.5732881872
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.967598270824908
@@ 3 2 -106.898005777996687
@@ 3 3 -106.885983034327410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1141 %
Double Excitation Contribution (+/-): 0.8116 % / 2.0743 %
||T1||/||T2|| : 5.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.840148 |
| 1 3 | 2 1 | 38 | | -0.359329 |
| 1 3 | 3 1 | 39 | | 0.241549 |
| 1 3 | 4 1 | 40 | | 0.241743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037522 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035246 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0393 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.810920 |
| 3 1 | 2 2 | 17 | | -0.496248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037805 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.7523 % / 1.9522 %
||T1||/||T2|| : 5.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.313088 |
| 1 3 | 2 1 | 38 | | 0.778022 |
| 1 3 | 3 1 | 39 | | 0.380604 |
| 1 3 | 4 1 | 40 | | -0.226279 |
| 1 3 | 6 1 | 42 | | 0.240911 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034916 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.351812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270201 7.352533
2 0.339793 9.246246
3 0.351816 9.573389
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.885979339118364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1141 %
Double Excitation Contribution (+/-): 0.8116 % / 2.0743 %
||T1||/||T2|| : 5.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.840147 |
| 1 3 | 2 1 | 38 | | -0.359331 |
| 1 3 | 3 1 | 39 | | 0.241548 |
| 1 3 | 4 1 | 40 | | 0.241744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037522 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035246 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.9587 % / 2.0393 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.810920 |
| 3 1 | 2 2 | 17 | | -0.496248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037805 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.7523 % / 1.9522 %
||T1||/||T2|| : 5.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.313091 |
| 1 3 | 2 1 | 38 | | 0.778020 |
| 1 3 | 3 1 | 39 | | 0.380605 |
| 1 3 | 4 1 | 40 | | -0.226278 |
| 1 3 | 6 1 | 42 | | 0.240910 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034916 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.339793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270194 7.352360
2 0.339795 9.246294
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 -106.897999866248171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1268 %
Double Excitation Contribution (+/-): 0.8071 % / 2.0662 %
||T1||/||T2|| : 5.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.840201 |
| 1 3 | 2 1 | 38 | | -0.359368 |
| 1 3 | 3 1 | 39 | | 0.241582 |
| 1 3 | 4 1 | 40 | | 0.241730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037408 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035132 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0158 %
Double Excitation Contribution (+/-): 0.9535 % / 2.0308 %
||T1||/||T2|| : 5.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.811002 |
| 3 1 | 2 2 | 17 | | -0.496267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037684 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034550
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270197 7.352433
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.967597977326207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7823 % / 2.0194 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.840500 |
| 1 3 | 2 1 | 38 | | -0.359548 |
| 1 3 | 3 1 | 39 | | 0.241587 |
| 1 3 | 4 1 | 40 | | 0.241847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.036758 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034481 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.041664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3376623571 9.1882601313
2 0.3390919935 9.2271625181
3 0.4188474623 11.3974192210
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.900132555460360
@@ 4 2 -106.898702919007064
@@ 4 3 -106.818947450260779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0592 %
Double Excitation Contribution : 7.9408 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.569252 |
| 2 3 | 2 1 | 29 | | -0.332030 |
| 3 2 | 1 1 | 13 | | 0.569252 |
| 3 2 | 2 1 | 14 | | -0.332030 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.058556 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2679 %
Double Excitation Contribution : 7.7321 %
||T1||/||T2|| : 3.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.571597 |
| 2 3 | 2 1 | 29 | | -0.330048 |
| 3 2 | 1 1 | 13 | | -0.571598 |
| 3 2 | 2 1 | 14 | | 0.330049 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058258 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0946 %
Double Excitation Contribution : 7.9054 %
||T1||/||T2|| : 3.4132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.353621 |
| 2 3 | 2 1 | 29 | | 0.553306 |
| 3 2 | 1 1 | 13 | | 0.353575 |
| 3 2 | 2 1 | 14 | | 0.553233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013609 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013611 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014865 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014679 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014681 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014867 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014469 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017614 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028110 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019954 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054652 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.043465 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.021058 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029828 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040156 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.015166 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.013769 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014100 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023766 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016581 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011781 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011536 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012899 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013123 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025681 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034337 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.021930 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012219 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013529 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022512 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.016467 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.030071 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.026563 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.012556 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020000 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012173 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017531 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.022176 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025152 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044338 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.047797 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.038655 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017665 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024651 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031335 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.015555 |
| 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.011417 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.013571 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011995 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011994 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020699 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029296 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038301 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.026341 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013838 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.013864 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017966 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028364 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047138 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023770 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016583 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011782 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011537 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012900 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029300 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038306 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.026344 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014470 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017616 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028114 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.016469 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.030075 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.026566 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.012558 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020002 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028368 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054659 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.043470 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.021061 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029832 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040161 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.015168 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.013771 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014101 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013124 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019957 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013839 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.013865 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017968 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012175 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017533 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.022179 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025684 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034341 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.021933 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012220 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013531 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022514 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020701 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025155 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044343 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.047803 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.038660 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017668 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024654 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031339 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.015557 |
| 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.011419 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.013573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.011247
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= 0.418847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337662 9.188249
2 0.339092 9.227150
3 0.418847 11.397401
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.818948106229541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0592 %
Double Excitation Contribution : 7.9408 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.569253 |
| 2 3 | 2 1 | 29 | | -0.332029 |
| 3 2 | 1 1 | 13 | | 0.569253 |
| 3 2 | 2 1 | 14 | | -0.332029 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.058556 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2679 %
Double Excitation Contribution : 7.7321 %
||T1||/||T2|| : 3.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.571597 |
| 2 3 | 2 1 | 29 | | -0.330048 |
| 3 2 | 1 1 | 13 | | -0.571598 |
| 3 2 | 2 1 | 14 | | 0.330049 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058258 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0946 %
Double Excitation Contribution : 7.9054 %
||T1||/||T2|| : 3.4132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.353620 |
| 2 3 | 2 1 | 29 | | 0.553307 |
| 3 2 | 1 1 | 13 | | 0.353574 |
| 3 2 | 2 1 | 14 | | 0.553234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013609 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013611 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014865 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014679 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014681 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014867 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014469 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017614 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028110 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019954 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054652 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.043465 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.021058 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029828 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040156 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.015166 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.013769 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014100 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023766 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016581 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011781 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011536 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012899 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013122 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025680 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034336 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.021930 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012219 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013529 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022511 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.016467 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.030071 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.026563 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.012556 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020000 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012173 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017531 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.022176 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025152 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044338 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.047797 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.038655 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017666 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024651 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031335 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.015555 |
| 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.011417 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.013571 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011995 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011994 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020699 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029296 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038301 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.026341 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013838 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.013864 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017966 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028364 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047138 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023769 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016583 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011782 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011537 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012900 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029300 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038306 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.026344 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014470 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017616 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028114 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.016469 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.030075 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.026566 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.012558 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020003 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028368 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054659 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.043471 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.021061 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029832 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040161 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.015168 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.013771 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014102 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013124 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019957 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013839 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.013865 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017968 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012175 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017533 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.022179 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025684 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034341 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.021933 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012220 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013531 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022514 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020701 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025155 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044343 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.047803 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.038660 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017668 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024654 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031339 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.015557 |
| 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.011419 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.013573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.011247
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= 0.339092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337670 9.188477
2 0.339090 9.227106
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.898704994065596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2366 %
Double Excitation Contribution : 7.7634 %
||T1||/||T2|| : 3.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.569939 |
| 2 3 | 2 1 | 29 | | -0.332199 |
| 3 2 | 1 1 | 13 | | 0.569939 |
| 3 2 | 2 1 | 14 | | -0.332199 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.057710 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.192080
Printed all double excitations greater than 0.055726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4499 %
Double Excitation Contribution : 7.5501 %
||T1||/||T2|| : 3.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.572285 |
| 2 3 | 2 1 | 29 | | -0.330233 |
| 3 2 | 1 1 | 13 | | -0.572285 |
| 3 2 | 2 1 | 14 | | 0.330233 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.057394 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054955
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337674 9.188573
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.900121046461024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2403 %
Double Excitation Contribution : 7.7597 %
||T1||/||T2|| : 3.4478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.569935 |
| 2 3 | 2 1 | 29 | | -0.332218 |
| 3 2 | 1 1 | 13 | | 0.569935 |
| 3 2 | 2 1 | 14 | | -0.332218 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.057692 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.417452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3348087345 9.1106091106
2 0.3387601121 9.2181315660
3 0.4173558230 11.3568296530
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.902986178051250
@@ 4 2 -106.899034800398212
@@ 4 3 -106.820439089483230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4617 %
Double Excitation Contribution (+/-): 0.6026 % / 1.9357 %
||T1||/||T2|| : 6.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573219 |
| 2 3 | 2 1 | 29 | | -0.351445 |
| 3 2 | 1 1 | 13 | | 0.573219 |
| 3 2 | 2 1 | 14 | | -0.351445 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007054 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007054 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007587 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007694 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007587 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011190 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014947 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021387 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013743 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016291 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013515 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006434 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009677 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012093 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008149 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008620 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015109 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016788 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012496 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013644 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006961 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008917 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010012 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007299 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007922 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009465 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009416 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011055 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012436 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021153 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021228 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025580 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015241 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018857 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008220 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009446 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009997 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014032 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016809 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007642 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008550 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007559 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008539 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006580 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007217 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006720 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011960 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009573 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013803 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007845 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011917 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006755 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008075 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007652 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009212 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007319 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007116 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009355 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007319 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007116 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009355 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015266 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023599 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029104 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021879 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008185 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013629 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008149 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008620 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015109 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016788 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012496 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013644 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006961 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008917 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010012 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007299 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007922 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009465 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023599 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029104 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021879 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011190 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014947 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021387 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007642 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008550 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007559 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008539 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006580 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008185 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013629 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016291 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013515 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006434 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009677 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012093 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009416 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011055 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013743 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007217 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021153 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025580 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018857 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009446 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016809 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015266 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012436 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006720 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011960 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013803 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011917 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008075 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009212 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021228 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009573 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015241 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007845 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008220 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009997 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006755 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014032 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.006373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3379 %
Double Excitation Contribution (+/-): 0.6380 % / 2.0241 %
||T1||/||T2|| : 6.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585978 |
| 2 3 | 2 1 | 29 | | -0.339954 |
| 3 2 | 1 1 | 13 | | -0.585978 |
| 3 2 | 2 1 | 14 | | 0.339954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007236 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007236 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007790 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007790 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007790 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011504 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015368 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021948 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014170 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016366 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013493 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009524 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011793 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008370 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008836 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015495 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.017227 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012800 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013959 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007127 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009104 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010232 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007489 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008115 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009686 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009613 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011285 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013236 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021775 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022317 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026288 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016012 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019335 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008689 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009662 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010483 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012228 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014624 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017136 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007371 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008288 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007359 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008289 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006971 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006584 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011800 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009753 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013455 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008062 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011710 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006970 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007826 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007683 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008775 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007503 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007296 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009569 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007503 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007296 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009569 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016432 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024737 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030145 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022633 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009546 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014235 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008836 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015495 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017227 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012800 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013959 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007127 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009104 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010232 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007489 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008115 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009686 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024736 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030145 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022633 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011504 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015368 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021948 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007371 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008288 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007359 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008289 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009546 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014235 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016366 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013493 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009524 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011793 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009613 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011285 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014170 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006971 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021775 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026288 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019335 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009662 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012228 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017136 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016432 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013236 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006584 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011800 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013455 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011710 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007826 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008775 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022317 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009753 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016012 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008062 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010483 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006970 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014624 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.006526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2093 %
Double Excitation Contribution (+/-): 0.7683 % / 2.0224 %
||T1||/||T2|| : 5.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.380268 |
| 2 3 | 2 1 | 29 | | 0.554147 |
| 3 2 | 1 1 | 13 | | 0.380271 |
| 3 2 | 2 1 | 14 | | 0.554152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006801 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006801 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007300 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007444 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007443 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007300 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007786 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009580 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015069 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009789 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027157 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.021008 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010502 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020107 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007066 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011613 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008327 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008936 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006907 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007070 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026360 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015594 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017408 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018608 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014131 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012524 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007478 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010166 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012101 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007385 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008286 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013433 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015010 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011829 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.013313 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008895 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010007 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007260 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008780 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009445 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011120 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014455 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019032 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020816 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.023595 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011271 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018211 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007779 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008750 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009864 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012069 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012928 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015636 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010694 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016684 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020655 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014585 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006911 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006904 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008985 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015128 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021772 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011613 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008327 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008936 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006907 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016684 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020654 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014585 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007786 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009580 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015069 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007385 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008286 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013433 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015010 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011829 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.013313 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008895 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010007 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015128 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027157 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.021008 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010502 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014770 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020106 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007066 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007070 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009789 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006911 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006904 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008985 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007260 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008779 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009445 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011120 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015594 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018608 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012524 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007478 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012101 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010694 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026360 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014455 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019032 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023595 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018211 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008749 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012069 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015636 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017408 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020816 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014131 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011271 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007778 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009864 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010166 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006682
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= 0.417356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334808 9.110586
2 0.338759 9.218109
3 0.417355 11.356805
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.820439982846764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4617 %
Double Excitation Contribution (+/-): 0.6026 % / 1.9357 %
||T1||/||T2|| : 6.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573220 |
| 2 3 | 2 1 | 29 | | -0.351445 |
| 3 2 | 1 1 | 13 | | 0.573220 |
| 3 2 | 2 1 | 14 | | -0.351445 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007054 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007054 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007587 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007694 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007587 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011190 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014947 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021387 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013743 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016291 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013515 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006434 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009677 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012093 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008149 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008620 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015109 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016788 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012496 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013644 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006961 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008917 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010012 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007299 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007922 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009465 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009416 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011055 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012436 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021153 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021228 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025580 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015241 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018857 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008220 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009446 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009997 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014032 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016809 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007641 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008550 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007559 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008539 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006580 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007217 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006720 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011960 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009573 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013803 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007845 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011917 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006755 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008075 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007652 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009212 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007319 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007116 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009355 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007319 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007116 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009355 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015266 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023599 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029104 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021879 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008185 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013629 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008149 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008620 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015109 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016788 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012496 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013644 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006961 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008917 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010012 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007299 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007922 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009465 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023599 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029104 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021879 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011190 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014947 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021387 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007641 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008550 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007559 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008539 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006580 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008185 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013629 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016291 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013515 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006434 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009677 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012093 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009416 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011055 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013743 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007217 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021153 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025580 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018857 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009446 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016809 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015266 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012436 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006720 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011960 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013803 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011917 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008075 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009212 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021228 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009573 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015241 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007845 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008220 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009997 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006755 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014032 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.006373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3379 %
Double Excitation Contribution (+/-): 0.6380 % / 2.0241 %
||T1||/||T2|| : 6.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585978 |
| 2 3 | 2 1 | 29 | | -0.339954 |
| 3 2 | 1 1 | 13 | | -0.585978 |
| 3 2 | 2 1 | 14 | | 0.339954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007236 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007236 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007790 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007790 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007790 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011504 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015368 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021948 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014170 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016366 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013493 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009524 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011793 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008370 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008836 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015495 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.017227 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012800 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013959 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007127 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009104 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010232 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007489 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008115 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009686 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009613 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011285 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013236 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021775 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022317 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026288 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016012 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019335 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008689 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009662 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010483 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012228 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014624 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017136 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007371 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008288 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007359 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008289 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006971 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006584 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011800 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009753 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013455 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008062 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011710 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006970 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007826 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007683 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008775 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007503 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007296 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009569 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007503 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007296 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009569 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016432 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024737 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030145 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022633 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009546 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014235 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008836 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015495 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017227 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012800 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013959 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007127 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009104 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010232 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007489 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008115 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009686 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024736 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030145 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022633 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011504 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015368 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021948 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007371 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008288 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007359 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008289 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009546 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014235 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016366 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013493 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009524 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011793 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009613 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011285 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014170 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006971 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021775 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026288 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019335 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009662 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012228 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017136 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016432 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013236 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006584 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011800 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013455 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011710 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007826 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008775 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022317 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009753 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016012 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008062 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010483 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006970 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014624 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.006526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2093 %
Double Excitation Contribution (+/-): 0.7683 % / 2.0224 %
||T1||/||T2|| : 5.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.380267 |
| 2 3 | 2 1 | 29 | | 0.554147 |
| 3 2 | 1 1 | 13 | | 0.380270 |
| 3 2 | 2 1 | 14 | | 0.554153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006801 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006801 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007300 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007444 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007443 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007300 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007786 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009580 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015069 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009789 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027157 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.021008 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010502 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020107 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007066 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011613 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008327 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008936 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006907 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007070 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026360 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015594 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017408 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018608 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014131 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012524 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007478 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010166 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012101 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007385 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008286 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013433 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015010 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011829 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.013313 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008895 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010007 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007260 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008780 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009445 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011120 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014455 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019032 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020816 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.023595 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011271 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018211 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007779 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008750 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009864 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012069 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012928 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015636 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010694 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016684 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020654 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014585 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006911 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006905 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008985 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015128 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021772 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011613 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008327 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008936 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006907 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016684 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020654 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014585 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007786 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009580 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015069 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007385 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008286 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013433 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015010 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011829 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.013313 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008895 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010007 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015128 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027157 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.021008 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010502 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014770 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020106 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007066 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007070 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009789 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006911 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006904 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008985 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007260 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008780 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009445 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011120 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015594 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018608 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012524 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007478 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012101 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010694 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026360 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014455 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019032 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023595 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018211 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008749 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012069 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015636 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017408 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020816 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014131 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011271 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007778 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009864 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010166 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006682
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= 0.338759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334768 9.109502
2 0.338750 9.217853
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.899045037866216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5259 %
Double Excitation Contribution (+/-): 0.5860 % / 1.8881 %
||T1||/||T2|| : 6.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573486 |
| 2 3 | 2 1 | 29 | | -0.351470 |
| 3 2 | 1 1 | 13 | | 0.573487 |
| 3 2 | 2 1 | 14 | | -0.351470 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007048 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007048 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007576 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007685 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007685 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007576 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011143 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014868 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021354 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013288 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016074 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013362 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006408 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009630 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012073 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007924 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008417 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014765 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016454 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012303 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013464 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006896 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008844 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009941 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007266 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007899 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009440 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009409 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011047 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012068 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020603 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020750 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025097 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014926 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018528 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008159 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009392 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009910 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011899 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013998 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016776 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007484 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008401 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007461 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008447 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006540 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007206 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006486 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011698 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009379 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013577 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007716 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011759 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006704 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008024 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007633 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009196 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007274 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007090 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009353 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007274 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007090 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009353 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014870 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023107 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028663 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021579 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007975 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013382 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007924 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008417 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014765 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016454 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012303 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013464 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006896 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008844 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009941 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007266 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007899 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009440 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023107 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028663 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021579 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011143 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014868 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021354 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007484 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008401 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007461 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008447 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006540 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007975 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013382 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016074 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013362 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006408 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009630 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012073 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009409 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011047 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013288 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007206 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020603 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025097 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018528 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009392 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011899 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016776 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014870 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012068 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006486 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011698 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013577 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011759 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008024 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009196 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020750 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009379 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014926 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007716 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008159 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009910 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006704 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013998 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.006292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4044 %
Double Excitation Contribution (+/-): 0.6201 % / 1.9755 %
||T1||/||T2|| : 6.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.586291 |
| 2 3 | 2 1 | 29 | | -0.339930 |
| 3 2 | 1 1 | 13 | | -0.586291 |
| 3 2 | 2 1 | 14 | | 0.339930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007231 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007231 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007781 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007781 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007781 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007781 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011455 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015285 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021909 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013715 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016155 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013345 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009475 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011769 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008136 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008626 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015140 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016883 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012600 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013774 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007060 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009029 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010159 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007454 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008091 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009660 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009603 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011277 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012848 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021220 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021822 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025799 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015683 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019000 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008624 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009608 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010389 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012140 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014584 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017103 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007211 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008137 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007258 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008195 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006958 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011561 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009553 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013243 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007935 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011562 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006915 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007775 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007658 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008761 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007457 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007268 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009565 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007457 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007268 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009565 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016081 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024252 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.029691 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022326 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009399 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014019 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008136 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008626 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015140 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016883 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012600 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013774 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007060 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009029 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010159 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007454 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008091 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009660 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024252 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029691 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022326 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011455 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015285 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021909 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007211 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008137 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007258 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008195 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009399 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014019 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016155 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013345 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009475 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011769 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009603 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011277 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013715 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006958 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021220 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025799 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019000 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009608 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012140 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017103 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016081 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012848 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011561 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013243 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011562 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007775 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008761 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021822 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009553 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015683 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007935 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008624 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010389 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006915 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014584 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.006444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334783 9.109896
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.903012385800650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5293 %
Double Excitation Contribution (+/-): 0.5851 % / 1.8856 %
||T1||/||T2|| : 6.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573479 |
| 2 3 | 2 1 | 29 | | -0.351493 |
| 3 2 | 1 1 | 13 | | 0.573479 |
| 3 2 | 2 1 | 14 | | -0.351493 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007047 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007047 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007576 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007685 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007685 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007576 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011140 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014865 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021348 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013271 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016066 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013355 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006406 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009628 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012070 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007913 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008405 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014748 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016435 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012291 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013452 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006892 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008837 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009934 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007264 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007895 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009435 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009403 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011042 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012054 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020579 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020727 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025070 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014914 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018516 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008155 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009388 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009908 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011897 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013992 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016771 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007479 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008394 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007455 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008441 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006535 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007203 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006483 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011687 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009370 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013568 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007707 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011750 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006700 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008022 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007629 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009192 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007269 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007086 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009348 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007269 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007086 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009348 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014848 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023084 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028639 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021565 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007965 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013371 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007913 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008405 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014748 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016435 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012291 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013452 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006892 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008837 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009934 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007264 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007895 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009435 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023084 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028639 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021565 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011140 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014865 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021348 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007479 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008394 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007455 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008441 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006535 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007965 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013371 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016066 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013355 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006406 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009628 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012070 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009403 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011042 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013271 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007203 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020579 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025070 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018516 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009388 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011897 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016771 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014848 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012054 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006483 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011687 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013568 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011750 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008022 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009192 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020727 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009370 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014914 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007707 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008155 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009908 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006700 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013992 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.006287
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9552291882
Total MP2 energy: -107.2315556880
Total CC2 energy: -107.2351815929
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2383997 | 6.48718 | 52322.675 | 92.46 |
| ^1A1 | 2 | 0.3097894 | 8.42980 | 67990.905 | 93.00 |
| ^1A1 | 3 | 0.3166148 | 8.61553 | 69488.910 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2376270 | 6.46616 | 52153.107 | 96.96 |
| ^3A1 | 2 | 0.3037780 | 8.26622 | 66671.568 | 97.65 |
| ^3A1 | 3 | 0.3079848 | 8.38069 | 67594.859 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2427114 | 6.60451 | 53268.992 | 92.56 |
| ^1B1 | 2 | 0.3068385 | 8.34950 | 67343.266 | 92.51 |
| ^1B1 | 3 | 0.3243706 | 8.82657 | 71191.125 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2419339 | 6.58336 | 53098.348 | 97.35 |
| ^3B1 | 2 | 0.3057132 | 8.31888 | 67096.281 | 97.08 |
| ^3B1 | 3 | 0.3220488 | 8.76339 | 70681.546 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2427114 | 6.60451 | 53268.992 | 92.56 |
| ^1B2 | 2 | 0.3068385 | 8.34950 | 67343.266 | 92.51 |
| ^1B2 | 3 | 0.3243706 | 8.82657 | 71191.125 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2419339 | 6.58336 | 53098.348 | 97.35 |
| ^3B2 | 2 | 0.3057132 | 8.31888 | 67096.281 | 97.08 |
| ^3B2 | 3 | 0.3220488 | 8.76339 | 70681.546 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3097892 | 8.42979 | 67990.862 | 92.66 |
| ^1A2 | 2 | 0.3110378 | 8.46377 | 68264.902 | 92.90 |
| ^1A2 | 3 | 0.3869610 | 10.52975 | 84928.131 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3079869 | 8.38075 | 67595.306 | 97.50 |
| ^3A2 | 2 | 0.3107175 | 8.45505 | 68194.614 | 97.37 |
| ^3A2 | 3 | 0.3856094 | 10.49296 | 84631.473 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9967819415
2 ^1A1 -106.9253922350
3 ^1A1 -106.9185668210
1 ^3A1 -106.9975545494
2 ^3A1 -106.9314035733
3 ^3A1 -106.9271967522
1 ^1B1 -106.9924702062
2 ^1B1 -106.9283430933
3 ^1B1 -106.9108109578
1 ^3B1 -106.9932477176
2 ^3B1 -106.9294684401
3 ^3B1 -106.9131327703
1 ^1B2 -106.9924702062
2 ^1B2 -106.9283430933
3 ^1B2 -106.9108109578
1 ^3B2 -106.9932477176
2 ^3B2 -106.9294684401
3 ^3B2 -106.9131327703
1 ^1A2 -106.9253924294
2 ^1A2 -106.9241438114
3 ^1A2 -106.8482205501
1 ^3A2 -106.9271947137
2 ^3A2 -106.9244640649
3 ^3A2 -106.8495722246
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2351815929
Total CCSD energy: -107.2295521719
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2776121 | 7.55421 | 60928.814 | 95.44 |
| ^1A1 | 2 | 0.3377360 | 9.19026 | 74124.489 | 95.41 |
| ^1A1 | 3 | 0.3536047 | 9.62207 | 77607.250 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2758557 | 7.50642 | 60543.338 | 98.37 |
| ^3A1 | 2 | 0.3275452 | 8.91296 | 71887.864 | 98.67 |
| ^3A1 | 3 | 0.3340751 | 9.09064 | 73320.999 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2735832 | 7.44458 | 60044.567 | 95.25 |
| ^1B1 | 2 | 0.3436981 | 9.35250 | 75433.006 | 95.49 |
| ^1B1 | 3 | 0.3548685 | 9.65646 | 77884.630 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2706018 | 7.36345 | 59390.238 | 98.46 |
| ^3B1 | 2 | 0.3413414 | 9.28837 | 74915.767 | 98.46 |
| ^3B1 | 3 | 0.3514060 | 9.56224 | 77124.702 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2735832 | 7.44458 | 60044.567 | 95.25 |
| ^1B2 | 2 | 0.3436981 | 9.35250 | 75433.006 | 95.49 |
| ^1B2 | 3 | 0.3548685 | 9.65646 | 77884.630 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2706018 | 7.36345 | 59390.238 | 98.46 |
| ^3B2 | 2 | 0.3413414 | 9.28837 | 74915.767 | 98.46 |
| ^3B2 | 3 | 0.3514060 | 9.56224 | 77124.702 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3377332 | 9.19019 | 74123.875 | 95.24 |
| ^1A2 | 2 | 0.3390895 | 9.22709 | 74421.542 | 95.48 |
| ^1A2 | 3 | 0.4192725 | 11.40898 | 92019.669 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3340731 | 9.09059 | 73320.568 | 98.57 |
| ^3A2 | 2 | 0.3385670 | 9.21288 | 74306.874 | 98.49 |
| ^3A2 | 3 | 0.4174518 | 11.35944 | 91620.070 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9519400666
2 ^1A1 -106.8918161479
3 ^1A1 -106.8759475207
1 ^3A1 -106.9536964221
2 ^3A1 -106.9020069613
3 ^3A1 -106.8954771170
1 ^1B1 -106.9559689909
2 ^1B1 -106.8858541043
3 ^1B1 -106.8746836854
1 ^3B1 -106.9589503348
2 ^3B1 -106.8882108202
3 ^3B1 -106.8781461714
1 ^1B2 -106.9559689909
2 ^1B2 -106.8858541043
3 ^1B2 -106.8746836854
1 ^3B2 -106.9589503348
2 ^3B2 -106.8882108202
3 ^3B2 -106.8781461714
1 ^1A2 -106.8918189421
2 ^1A2 -106.8904626742
3 ^1A2 -106.8102797042
1 ^3A2 -106.8954790787
2 ^3A2 -106.8909851401
3 ^3A2 -106.8121004140
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2295521719
Total CC3 energy: -107.2377949125
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2741278 | 7.45940 | 60164.107 | 91.62 |
| ^1A1 | 2 | 0.3376718 | 9.18852 | 74110.395 | 92.59 |
| ^1A1 | 3 | 0.3512944 | 9.55921 | 77100.200 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2727587 | 7.42214 | 59863.625 | 96.66 |
| ^3A1 | 2 | 0.3291631 | 8.95698 | 72242.951 | 97.71 |
| ^3A1 | 3 | 0.3347830 | 9.10991 | 73476.372 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2722361 | 7.40792 | 59748.911 | 91.92 |
| ^1B1 | 2 | 0.3416094 | 9.29566 | 74974.587 | 91.94 |
| ^1B1 | 3 | 0.3548187 | 9.65511 | 77873.707 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2701969 | 7.35243 | 59301.372 | 97.20 |
| ^3B1 | 2 | 0.3397950 | 9.24629 | 74576.392 | 97.02 |
| ^3B1 | 3 | 0.3518156 | 9.57339 | 77214.593 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2722361 | 7.40792 | 59748.911 | 91.92 |
| ^1B2 | 2 | 0.3416094 | 9.29566 | 74974.587 | 91.94 |
| ^1B2 | 3 | 0.3548187 | 9.65511 | 77873.707 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2701969 | 7.35243 | 59301.372 | 97.20 |
| ^3B2 | 2 | 0.3397950 | 9.24629 | 74576.392 | 97.02 |
| ^3B2 | 3 | 0.3518156 | 9.57339 | 77214.593 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3376739 | 9.18857 | 74110.847 | 92.24 |
| ^1A2 | 2 | 0.3390899 | 9.22711 | 74421.634 | 92.45 |
| ^1A2 | 3 | 0.4188468 | 11.39740 | 91926.248 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3347825 | 9.10990 | 73476.271 | 97.53 |
| ^3A2 | 2 | 0.3387499 | 9.21785 | 74347.003 | 97.40 |
| ^3A2 | 3 | 0.4173549 | 11.35681 | 91598.818 | 97.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9636670680
2 ^1A1 -106.9001231039
3 ^1A1 -106.8865005480
1 ^3A1 -106.9650361669
2 ^3A1 -106.9086318037
3 ^3A1 -106.9030119242
1 ^1B1 -106.9655588393
2 ^1B1 -106.8961855578
3 ^1B1 -106.8829761921
1 ^3B1 -106.9675979773
2 ^3B1 -106.8979998662
3 ^3B1 -106.8859793391
1 ^1B2 -106.9655588393
2 ^1B2 -106.8961855578
3 ^1B2 -106.8829761921
1 ^3B2 -106.9675979773
2 ^3B2 -106.8979998662
3 ^3B2 -106.8859793391
1 ^1A2 -106.9001210465
2 ^1A2 -106.8987049941
3 ^1A2 -106.8189481062
1 ^3A2 -106.9030123858
2 ^3A2 -106.8990450379
3 ^3A2 -106.8204399828
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6348.622 792.512
Date and time (Linux) : Wed Oct 9 17:26:12 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 45 minutes 50 seconds
Total wall time used in DALTON: 13 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 17:26:12 2019
Host name : nazare086.cluster
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