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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 17:12:55 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-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 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.56727051 1.44185772 4.80951964
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.00 seconds
Total CPU time used in HERMIT: 1.04 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:55 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.816282431 1.78D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.971435
@ MULPOP Li 0.82; F -0.82;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.914918056 7.97D-01 -9.86D-02 4 1 1 0
Virial theorem: -V/T = 2.008006
@ MULPOP Li 0.36; F -0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.936062243 1.13D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.994902
@ MULPOP Li 0.40; F -0.40;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.937530900 2.44D-02 -1.47D-03 4 1 1 0
Virial theorem: -V/T = 1.995842
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 5 -106.937662991 5.89D-03 -1.32D-04 4 1 1 0
Virial theorem: -V/T = 1.995823
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 6 -106.937671906 1.23D-03 -8.91D-06 4 1 1 0
Virial theorem: -V/T = 1.995843
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 7 -106.937672241 1.87D-04 -3.36D-07 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 8 -106.937672246 2.18D-05 -4.69D-09 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 9 -106.937672246 4.18D-06 -6.47D-11 4 1 1 0
Virial theorem: -V/T = 1.995846
@ MULPOP Li 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 10 -106.937672246 4.56D-07 -1.36D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.937672245927 4.56D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12629255 -2.40088691 -1.41017178 -0.53016029 0.00480340
0.06128148 0.11187142 0.19119501 0.23535680 0.30776590
0.38750290 0.56931575 0.74029049 0.75390159 0.77241957
0.98164892 1.15668574 1.30790007 1.56720931 2.17439567
2.55948353 3.32249059 3.95902708 4.62540678
2 B1 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
9.46978118
3 B2 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
9.46978118
4 A2 0.23535680 0.74029049 0.77241957 2.55948353 7.51527720
9.11369790
E(LUMO) : 0.00480340 au (symmetry 1)
- E(HOMO) : -0.51268600 au (symmetry 3)
------------------------------------------
gap : 0.51748940 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.588 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.937672245927
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.187672245927
@ Final gradient norm: 0.000000456408
Date and time (Linux) : Wed Oct 9 17:12:55 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9818 -0.1069 0.0429 -0.0298 -0.0049 -0.0510
2 Li :s 0.0009 -0.0081 0.3273 -0.6739 0.2409 0.2024 -0.8531
3 Li :s 0.0027 -0.0258 -0.0321 0.1052 -0.4784 -0.1920 -1.0303
4 Li :s -0.0003 0.0016 -0.1577 0.3339 1.1674 0.6662 2.8039
5 Li :pz 0.0048 -0.1354 0.4487 -1.1726 -0.1932 0.3680 0.7615
6 Li :pz -0.0026 0.0728 -0.2317 0.6632 0.0157 -1.0070 0.3807
7 Li :pz -0.0018 0.0516 -0.1722 0.4478 -0.3879 1.1516 -0.7360
8 Li :dxx -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
9 Li :dyy -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
10 Li :dzz 0.0002 -0.0055 0.0189 -0.0563 0.0278 0.0444 0.1070
11 Li :dxx -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
12 Li :dyy -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
13 Li :dzz -0.0002 0.0050 -0.0186 0.0677 -0.0471 -0.1504 -0.4606
14 Li :fxxz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
15 Li :fyyz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
16 Li :fzzz 0.0002 0.0004 0.0019 -0.0019 -0.0009 0.0295 -0.0175
17 F :s 0.9946 -0.0018 -0.0086 -0.0020 -0.0001 0.0049 0.0061
18 F :s -0.0181 0.0754 0.9389 0.0491 -0.0268 -0.0382 0.0128
19 F :s 0.0070 -0.0048 0.0132 -0.0287 0.0035 -0.0065 0.0014
20 F :s -0.0026 0.0335 -0.1171 0.3589 -0.0504 -0.0920 -0.1474
21 F :pz -0.0005 -0.0429 -0.0326 0.9407 0.0033 -0.0195 -0.0155
22 F :pz -0.0000 -0.0014 -0.0271 0.0220 -0.0034 -0.0269 -0.0114
23 F :pz 0.0009 -0.0023 0.0259 -0.0364 0.0093 0.0611 0.1044
27 F :dxx 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
28 F :dyy 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
29 F :dzz 0.0029 0.0007 0.0168 -0.0318 0.0018 -0.0039 0.0006
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0859 0.0000 0.0562 0.1206 0.1732 0.0000 0.0164
2 Li :s 0.7946 0.0000 0.0285 -0.3879 0.3680 0.0000 0.1108
3 Li :s 0.4715 -0.0000 0.1485 -0.0191 -0.7076 -0.0000 -0.3872
4 Li :s -1.5212 -0.0000 0.3663 -1.7231 -1.0862 -0.0000 -0.2640
5 Li :pz -0.9214 -0.0000 1.6815 0.7819 -2.4396 -0.0000 0.3061
6 Li :pz 1.9643 0.0000 -2.6184 -1.2014 2.7165 0.0000 0.4699
7 Li :pz -0.3941 0.0000 -0.0189 -0.0274 0.4955 0.0000 -0.3019
8 Li :dxx -0.0862 0.1253 -0.1510 -0.1054 -0.3667 -0.5885 0.1486
9 Li :dyy -0.0862 -0.1253 -0.1510 -0.1054 -0.3667 0.5885 0.1486
10 Li :dzz -0.0408 -0.0000 0.1644 -0.4142 0.0451 -0.0000 -0.2322
11 Li :dxx 0.4048 -0.5841 0.1536 0.6324 0.5669 0.3777 -0.0280
12 Li :dyy 0.4048 0.5841 0.1536 0.6324 0.5669 -0.3777 -0.0280
13 Li :dzz -0.2144 -0.0000 -0.8289 0.8981 0.0816 0.0000 0.4170
14 Li :fxxz -0.0836 0.0220 0.0591 0.1148 -0.2189 0.2970 -0.4915
15 Li :fyyz -0.0836 -0.0220 0.0591 0.1148 -0.2189 -0.2970 -0.4915
16 Li :fzzz -0.0932 -0.0000 0.0941 0.0891 -0.2807 -0.0000 0.1907
17 F :s -0.0071 -0.0000 0.0304 -0.0161 -0.0146 -0.0000 0.0041
18 F :s -0.1184 -0.0000 0.2699 -0.1206 0.1476 -0.0000 0.0717
19 F :s -0.0483 -0.0000 -0.1070 -0.0024 -0.1034 -0.0000 -0.0813
20 F :s 0.3644 0.0000 0.4004 0.3581 1.3041 0.0000 -0.0296
21 F :pz 0.0309 0.0000 0.1953 -0.0176 -0.2336 0.0000 -0.1483
22 F :pz 0.0803 -0.0000 -0.1410 0.0391 0.1555 -0.0000 0.0755
23 F :pz -0.0132 -0.0000 0.3877 -0.3048 -0.1319 -0.0000 -0.3389
24 F :dxx -0.0040 -0.0001 -0.0131 0.0018 -0.0087 0.0015 -0.0081
25 F :dyy -0.0040 0.0001 -0.0131 0.0018 -0.0087 -0.0015 -0.0081
26 F :dzz -0.0033 0.0000 -0.0115 0.0002 -0.0049 0.0000 -0.0064
27 F :dxx -0.0324 -0.0059 -0.0744 -0.0080 -0.0833 -0.0073 -0.0707
28 F :dyy -0.0324 0.0059 -0.0744 -0.0080 -0.0833 0.0073 -0.0707
29 F :dzz -0.0475 -0.0000 -0.0824 0.0031 -0.0919 -0.0000 -0.0476
32 F :fzzz -0.0051 -0.0000 0.0098 -0.0023 -0.0112 0.0000 -0.0041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
2 Li :px 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
3 Li :px 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
4 Li :dxz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 0.0000
5 Li :dxz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 -0.0000
6 Li :fxxx 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
7 Li :fxyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
8 Li :fxzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
9 F :px -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
10 F :px -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
11 F :px -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
13 F :dxz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 -0.0000
14 F :fxxx 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
15 F :fxyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
16 F :fxzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.3884 -6.0512 -2.8639 -4.0569
2 Li :px 0.0172 2.3935 1.5944 2.1210
3 Li :px -1.2737 2.5471 1.0817 1.5578
4 Li :dxz -1.3556 -1.3704 -1.1055 -1.1117
5 Li :dxz 0.2983 0.2716 -0.4047 0.1516
6 Li :fxxx -0.2446 0.3709 0.0050 0.0998
7 Li :fxyy -0.2446 0.3709 0.0050 0.0998
8 Li :fxzz -0.9357 -0.4018 -0.6940 -0.3326
9 F :px 0.2200 0.3000 -0.1570 -0.2955
10 F :px 0.0250 0.0519 -1.6323 0.1124
11 F :px 1.0986 1.1494 3.3002 1.5734
12 F :dxz 0.0085 0.0189 0.0109 0.0029
13 F :dxz -0.0589 -0.0182 0.0547 -1.1380
14 F :fxxx -0.0035 -0.0050 0.1079 -0.0166
15 F :fxyy -0.0035 -0.0050 0.1079 -0.0166
16 F :fxzz -0.0021 -0.0047 0.1078 -0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
2 Li :py 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
3 Li :py 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
4 Li :dyz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 -0.0000
5 Li :dyz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 0.0000
6 Li :fxxy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
7 Li :fyyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
8 Li :fyzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
9 F :py -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
10 F :py -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
11 F :py -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
13 F :dyz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 0.0000
14 F :fxxy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
15 F :fyyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
16 F :fyzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.3884 -6.0512 -2.8639 -4.0569
2 Li :py 0.0172 2.3935 1.5944 2.1210
3 Li :py -1.2737 2.5471 1.0817 1.5578
4 Li :dyz -1.3556 -1.3704 -1.1055 -1.1117
5 Li :dyz 0.2983 0.2716 -0.4047 0.1516
6 Li :fxxy -0.2446 0.3709 0.0050 0.0998
7 Li :fyyy -0.2446 0.3709 0.0050 0.0998
8 Li :fyzz -0.9357 -0.4018 -0.6940 -0.3326
9 F :py 0.2200 0.3000 -0.1570 -0.2955
10 F :py 0.0250 0.0519 -1.6323 0.1124
11 F :py 1.0986 1.1494 3.3002 1.5734
12 F :dyz 0.0085 0.0189 0.0109 0.0029
13 F :dyz -0.0589 -0.0182 0.0547 -1.1380
14 F :fxxy -0.0035 -0.0050 0.1079 -0.0166
15 F :fyyy -0.0035 -0.0050 0.1079 -0.0166
16 F :fyzz -0.0021 -0.0047 0.1078 -0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2506 -1.1771 0.8506 -0.2510 0.0583 0.0908
2 Li :dxy 1.1682 0.7553 -0.4944 0.0798 -0.0353 -0.0267
3 Li :fxyz -0.0440 0.5940 0.8052 -0.2897 0.0264 0.1078
4 F :dxy 0.0002 0.0030 0.0137 -0.0088 -0.0282 1.1689
5 F :dxy 0.0119 -0.0146 0.0014 1.0614 0.0024 -0.6294
6 F :fxyz -0.0010 0.0013 0.0008 -0.0024 1.0008 0.0301
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:12:55 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1263
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4009
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 : -107.2127634491327370
Iter. 1: Coupled cluster CC2 energy : -107.2126205720160925
Iter. 2: Coupled cluster CC2 energy : -107.2154647300952064
Iter. 3: Coupled cluster CC2 energy : -107.2163742152574599
Iter. 4: Coupled cluster CC2 energy : -107.2162429791086566
Iter. 5: Coupled cluster CC2 energy : -107.2162307053381056
Iter. 6: Coupled cluster CC2 energy : -107.2162492842403623
Iter. 7: Coupled cluster CC2 energy : -107.2162505259173457
Iter. 8: Coupled cluster CC2 energy : -107.2162497985602698
Iter. 9: Coupled cluster CC2 energy : -107.2162497885180414
Iter. 10: Coupled cluster CC2 energy : -107.2162497539980137
Iter. 11: Coupled cluster CC2 energy : -107.2162497462912540
CC2 energy converged to within 0.10D-07 is -107.216249746291
Final 2-norm of the CC vector function: 1.51612614D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total MP2 energy: -107.2127634491
Total CC2 energy: -107.2162497463
+--------------------------------------------+
! 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 0.2411454501 6.5619014923
2 0.3197675181 8.7013167937
3 0.3225588571 8.7772729921
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.975104296222256
@@ 1 2 -106.896482228160906
@@ 1 3 -106.893690889144807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5726 %
Double Excitation Contribution : 7.4274 %
||T1||/||T2|| : 3.5304
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 | | 0.848244 |
| 1 1 | 2 2 | 30 | | 0.304403 |
| 1 1 | 3 2 | 31 | | -0.261671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060215 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063190 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.068553 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059281 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063190 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.068553 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1421 %
Double Excitation Contribution : 6.8579 %
||T1||/||T2|| : 3.6853
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 | | -0.606393 |
| 2 2 | 2 1 | 58 | | 0.288647 |
| 3 3 | 1 1 | 72 | | 0.606393 |
| 3 3 | 2 1 | 73 | | -0.288647 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063187 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.059870 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063187 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.059870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6497 %
Double Excitation Contribution : 7.3503 %
||T1||/||T2|| : 3.5503
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 | | 0.244078 |
| 1 1 | 2 2 | 30 | | -0.811570 |
| 1 1 | 3 2 | 31 | | -0.306096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.065938 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.054394 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.069632 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.054394 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.069632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054223
--------------------------
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 0.2403988461 6.5415853645
2 0.3134482834 8.5293616684
3 0.3178609211 8.6494356502
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.975850900205302
@@ 1 2 -106.902801462933141
@@ 1 3 -106.898388825160396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0083 %
Double Excitation Contribution (+/-): 1.0896 % / 1.9021 %
||T1||/||T2|| : 5.6943
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 | | 0.863155 |
| 1 1 | 2 2 | 30 | | 0.318694 |
| 1 1 | 3 2 | 31 | | -0.264891 |
| 1 1 | 4 2 | 32 | | 0.198896 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.034830 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.034830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6997 %
Double Excitation Contribution (+/-): 0.9259 % / 1.3744 %
||T1||/||T2|| : 6.5172
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 | | 0.589588 |
| 2 2 | 2 1 | 58 | | -0.320540 |
| 3 3 | 1 1 | 72 | | 0.589588 |
| 3 3 | 2 1 | 73 | | -0.320540 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006108 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006902 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006813 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007212 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007378 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009936 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007637 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006837 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007498 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.016843 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017521 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007583 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006930 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012510 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012829 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006340 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006504 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006215 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010568 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011129 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006101 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.007720 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008499 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009605 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010438 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.011628 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012143 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006183 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006412 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006108 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006902 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006813 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007212 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.007378 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009936 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007637 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006837 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.007498 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.016843 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.017521 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007583 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006930 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.012510 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.012829 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006340 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006504 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006215 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010568 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011129 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006101 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007720 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008499 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009605 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010438 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.011628 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012143 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006183 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006412 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016500 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025752 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020021 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010475 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014291 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020644 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009791 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009272 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008147 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010139 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025093 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024345 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014271 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023067 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022351 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.017390 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017264 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008564 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009432 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010877 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012371 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.016118 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018075 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024345 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014271 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018203 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011202 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008457 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010532 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007957 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007047 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007023 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008775 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023067 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022351 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011202 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008457 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.017390 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017264 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010532 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007957 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008564 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009432 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010877 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012371 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007047 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.016118 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018075 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007023 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008775 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016500 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025752 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020021 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010475 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014291 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020644 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009791 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009272 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008147 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010139 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006253 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006780 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006780 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006253 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006780 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.006067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5514 %
Double Excitation Contribution (+/-): 0.7182 % / 1.7304 %
||T1||/||T2|| : 6.3119
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 | | 0.611022 |
| 2 2 | 2 1 | 58 | | -0.306416 |
| 3 3 | 1 1 | 72 | | -0.611022 |
| 3 3 | 2 1 | 73 | | 0.306416 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006300 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007283 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.007055 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007570 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007675 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010363 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007190 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007568 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.017282 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018828 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006698 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007339 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012842 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013474 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006393 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006489 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.011067 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011580 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008139 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008811 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009974 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010871 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.012077 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012649 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.006300 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007283 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007055 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007570 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.007675 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010363 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007190 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.007568 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.017282 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.018828 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006698 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007339 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012842 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013474 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006393 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006489 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.011067 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.011580 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.008139 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008811 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009974 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010871 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.012077 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012649 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017783 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027295 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021092 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010926 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014877 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021481 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009838 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009228 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007926 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009757 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.028567 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014334 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027339 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.022176 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.025957 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016930 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.019601 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009487 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009437 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012000 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012246 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017583 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018078 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.014334 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027339 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.019568 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007973 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011622 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007549 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011148 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006540 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007898 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007287 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.022176 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025957 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.007973 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011622 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016930 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.019601 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007549 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011148 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009487 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009437 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.012000 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012246 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006540 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.017583 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.018078 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007898 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.007287 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.017783 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027295 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.021092 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010926 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014877 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021481 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009838 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009228 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007926 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.009757 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006487 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007027 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006849 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006487 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006849 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.006259
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519544102 6.8560282601
2 0.3103781775 8.4458198393
3 0.3334422175 9.0734242918
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.964295336064524
@@ 2 2 -106.905871568757220
@@ 2 3 -106.882807528806410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7323 %
Double Excitation Contribution : 7.2677 %
||T1||/||T2|| : 3.5720
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 | | 0.848281 |
| 1 2 | 2 1 | 32 | | 0.310931 |
| 1 2 | 3 1 | 33 | | -0.252608 |
| 1 2 | 4 1 | 34 | | 0.194246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074126 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076272 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.066849 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.057101 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061649 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065977 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192595
Printed all double excitations greater than 0.053917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5921 %
Double Excitation Contribution : 7.4079 %
||T1||/||T2|| : 3.5354
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 | | 0.858665 |
| 2 1 | 2 2 | 17 | | -0.401145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064476 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074118 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.056570 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062111 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072766 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.055798 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9266 %
Double Excitation Contribution : 7.0734 %
||T1||/||T2|| : 3.6246
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 | | -0.258593 |
| 1 2 | 2 1 | 32 | | 0.827290 |
| 1 2 | 3 1 | 33 | | 0.319948 |
| 1 2 | 4 1 | 34 | | 0.195358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.053784 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063158 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.081464 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.055124 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058975 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054550 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.068770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2510629685 6.8317708960
2 0.3092440968 8.4149599314
3 0.3311771475 9.0117886012
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.965186777819781
@@ 2 2 -106.907005649538718
@@ 2 3 -106.885072598828430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4225 %
Double Excitation Contribution (+/-): 0.8073 % / 1.7702 %
||T1||/||T2|| : 6.1480
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 | | 0.861039 |
| 1 2 | 2 1 | 32 | | 0.331485 |
| 1 2 | 3 1 | 33 | | -0.252115 |
| 1 2 | 4 1 | 34 | | 0.213148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033484 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.038019 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 1.0223 % / 1.8731 %
||T1||/||T2|| : 5.7911
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 | | 0.871017 |
| 2 1 | 2 2 | 17 | | -0.421374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037130 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.8144 % / 1.7767 %
||T1||/||T2|| : 6.1313
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 | | -0.288243 |
| 1 2 | 2 1 | 32 | | 0.828394 |
| 1 2 | 3 1 | 33 | | 0.326515 |
| 1 2 | 4 1 | 34 | | 0.217253 |
| 1 2 | 6 1 | 36 | | -0.203968 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037590 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519544102 6.8560282601
2 0.3103781775 8.4458198393
3 0.3334422175 9.0734242918
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.964295336064524
@@ 3 2 -106.905871568757220
@@ 3 3 -106.882807528806410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7323 %
Double Excitation Contribution : 7.2677 %
||T1||/||T2|| : 3.5720
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 | | 0.848281 |
| 1 3 | 2 1 | 38 | | 0.310931 |
| 1 3 | 3 1 | 39 | | -0.252608 |
| 1 3 | 4 1 | 40 | | 0.194246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061649 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065977 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057047 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074126 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076272 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.066849 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.057101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192595
Printed all double excitations greater than 0.053917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5921 %
Double Excitation Contribution : 7.4079 %
||T1||/||T2|| : 3.5354
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 | | 0.858665 |
| 3 1 | 2 2 | 17 | | -0.401145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062111 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072766 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.055798 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064476 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074118 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.056570 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9266 %
Double Excitation Contribution : 7.0734 %
||T1||/||T2|| : 3.6246
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 | | -0.258593 |
| 1 3 | 2 1 | 38 | | 0.827290 |
| 1 3 | 3 1 | 39 | | 0.319948 |
| 1 3 | 4 1 | 40 | | 0.195358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.053784 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054550 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.068770 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063158 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.081464 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.055124 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2510629685 6.8317708960
2 0.3092440968 8.4149599314
3 0.3311771475 9.0117886012
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.965186777819781
@@ 3 2 -106.907005649538718
@@ 3 3 -106.885072598828430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4225 %
Double Excitation Contribution (+/-): 0.8073 % / 1.7702 %
||T1||/||T2|| : 6.1480
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 | | 0.861039 |
| 1 3 | 2 1 | 38 | | 0.331485 |
| 1 3 | 3 1 | 39 | | -0.252115 |
| 1 3 | 4 1 | 40 | | 0.213148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033422 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033484 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.038019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1046 %
Double Excitation Contribution (+/-): 1.0223 % / 1.8731 %
||T1||/||T2|| : 5.7911
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 | | 0.871017 |
| 3 1 | 2 2 | 17 | | -0.421374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036821 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution (+/-): 0.8144 % / 1.7767 %
||T1||/||T2|| : 6.1313
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 | | -0.288243 |
| 1 3 | 2 1 | 38 | | 0.828394 |
| 1 3 | 3 1 | 39 | | 0.326515 |
| 1 3 | 4 1 | 40 | | 0.217253 |
| 1 3 | 6 1 | 42 | | -0.203968 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034280 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
*******************************************************************************
--------------------------
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 0.3197673595 8.7013124763
2 0.3210113450 8.7351630456
3 0.3974181673 10.8142984431
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.896482386822655
@@ 4 2 -106.895238401254389
@@ 4 3 -106.818831578966822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8147 %
Double Excitation Contribution : 7.1853 %
||T1||/||T2|| : 3.5941
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 | | 0.605320 |
| 2 3 | 2 1 | 29 | | -0.288137 |
| 3 2 | 1 1 | 13 | | 0.605331 |
| 3 2 | 2 1 | 14 | | -0.288143 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056854 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0438 %
Double Excitation Contribution : 6.9562 %
||T1||/||T2|| : 3.6573
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 | | 0.607692 |
| 2 3 | 2 1 | 29 | | -0.285450 |
| 3 2 | 1 1 | 13 | | -0.607677 |
| 3 2 | 2 1 | 14 | | 0.285443 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.056651 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7072 %
Double Excitation Contribution : 7.2928 %
||T1||/||T2|| : 3.5654
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 | | 0.294281 |
| 2 3 | 2 1 | 29 | | 0.593974 |
| 3 2 | 1 1 | 13 | | 0.294191 |
| 3 2 | 2 1 | 14 | | 0.593797 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012543 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012547 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013666 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013179 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013183 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013670 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011550 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.014258 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022697 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017297 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052381 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.044252 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019247 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.028677 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.039360 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012113 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011612 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.021822 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013758 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011250 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011996 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012649 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.020050 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028395 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.017648 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.012362 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020196 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.010891 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.014599 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.034260 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.026240 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.011418 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.023147 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.015337 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.020188 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.024962 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025609 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045782 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.046026 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.039811 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017709 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025191 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.034433 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011683 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011710 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019403 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023595 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.031912 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020991 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013827 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014581 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.019860 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.012099 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028901 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050588 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021826 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013764 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011256 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012000 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023605 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.031918 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020995 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011556 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.014266 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022705 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.010894 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.014604 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.034273 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.026249 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.011422 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.023154 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028907 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050602 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052400 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.044268 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019253 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.028686 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.039372 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012115 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011616 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012651 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017304 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013831 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014585 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.019866 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.015342 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.020193 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.024969 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.020059 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.028401 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.017651 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.012368 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020202 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019410 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.012102 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025613 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045796 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.046043 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.039826 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017715 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025198 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.034443 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011687 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.010802
*******************************************************************************
--------------------------
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 0.3178627930 8.6494865867
2 0.3206901986 8.7264242078
3 0.3958823877 10.7725077547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.898386953280493
@@ 4 2 -106.895559547642961
@@ 4 3 -106.820367358554478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5514 %
Double Excitation Contribution (+/-): 0.7182 % / 1.7304 %
||T1||/||T2|| : 6.3119
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 | | 0.610988 |
| 2 3 | 2 1 | 29 | | -0.306365 |
| 3 2 | 1 1 | 13 | | 0.611086 |
| 3 2 | 2 1 | 14 | | -0.306416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006486 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006485 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006848 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007026 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007025 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006847 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010565 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014509 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021067 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013417 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011444 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010623 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007337 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009151 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007190 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007568 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017282 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.018827 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012844 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013476 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006491 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011070 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011583 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008141 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008813 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009976 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010873 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.012078 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012650 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014336 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021181 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022174 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025008 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016931 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018989 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009489 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009803 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012004 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012621 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.017586 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018499 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006698 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007339 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006393 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009344 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007972 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010015 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007550 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009753 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006539 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006475 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007898 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007892 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006301 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007284 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007054 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007569 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007673 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010361 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006302 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007285 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007056 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007571 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007674 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010362 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015171 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023946 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028242 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021704 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010224 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007189 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007567 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017279 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018824 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012842 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013474 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006490 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011068 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011581 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008140 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008812 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009975 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010871 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023943 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028237 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.021700 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010564 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014507 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021064 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006696 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007337 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006392 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010222 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011441 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010620 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007336 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009150 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012077 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012648 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013415 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021178 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025004 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.018986 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009801 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012619 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018496 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015169 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014334 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009342 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010013 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009751 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006474 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007891 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022171 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007970 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016928 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007548 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009488 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012001 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006538 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.017583 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.006259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4219 %
Double Excitation Contribution (+/-): 0.7497 % / 1.8284 %
||T1||/||T2|| : 6.1472
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 | | 0.621021 |
| 2 3 | 2 1 | 29 | | -0.293362 |
| 3 2 | 1 1 | 13 | | -0.620892 |
| 3 2 | 2 1 | 14 | | 0.293305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006600 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006602 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006974 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006974 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006976 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006976 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010784 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.014805 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021489 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014017 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011404 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010540 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007111 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008807 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007348 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007726 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017647 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019229 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013102 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013739 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006624 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011275 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011800 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008308 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008997 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010176 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011089 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.012304 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012886 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015109 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021892 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023132 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025629 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017577 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019363 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009870 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009956 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012346 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012761 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.018016 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.018778 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007047 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009567 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008029 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009704 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007732 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009609 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006554 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007694 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007449 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007426 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007188 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007715 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007818 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010560 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007425 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007186 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007713 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.007816 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010558 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017597 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025346 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.029099 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.022312 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008048 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011222 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007349 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007728 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017651 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019233 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013105 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013743 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006626 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011277 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011803 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008310 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008998 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010178 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011091 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025351 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029105 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022317 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010786 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014808 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021493 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007048 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008048 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011223 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011407 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010542 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007112 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008808 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012306 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012889 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014019 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021896 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025635 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019368 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009958 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012764 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018782 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017599 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015112 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009569 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009706 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009611 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007450 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023137 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008031 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017581 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007734 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009872 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012348 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006555 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018019 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3487 %
Double Excitation Contribution (+/-): 0.8169 % / 1.8344 %
||T1||/||T2|| : 6.0594
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 | | 0.317628 |
| 2 3 | 2 1 | 29 | | 0.597468 |
| 3 2 | 1 1 | 13 | | 0.317514 |
| 3 2 | 2 1 | 14 | | 0.597250 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006611 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006857 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006860 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006614 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007660 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012182 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008097 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.026191 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021143 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009712 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014467 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019791 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010837 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011731 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007161 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007449 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006846 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023699 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013203 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014252 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015309 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011088 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010123 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006637 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009841 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010834 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006598 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.007273 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.015752 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017153 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012288 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013128 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.011005 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011580 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007051 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007691 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.009261 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010117 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.011934 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012510 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014440 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019294 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021224 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022998 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013860 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018909 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008928 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008940 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.012207 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012718 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.016472 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017308 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009223 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015092 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017205 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011908 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006930 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | 0.006828 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.007300 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.007376 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009954 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016099 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021717 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010840 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011735 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007163 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007451 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015099 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017210 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011911 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007663 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012187 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006601 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007276 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.015760 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017161 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012294 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013134 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.011008 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011584 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016100 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021725 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.026203 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021153 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009715 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014472 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019796 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006849 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008102 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006932 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | 0.006830 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.007302 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.007379 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009957 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007053 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007693 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.009263 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010120 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.011938 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012513 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013209 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015314 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010126 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006640 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010839 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009229 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023706 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014441 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019300 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023009 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018919 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008943 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012722 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017312 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014257 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021234 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011091 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013868 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008931 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.012211 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009845 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.016476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.006513
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 : -107.2162497462912540
Iter. 1: Coupled cluster CCSD energy : -107.2069961466411598
Iter. 2: Coupled cluster CCSD energy : -107.2098054370970459
Iter. 3: Coupled cluster CCSD energy : -107.2111411656623545
Iter. 4: Coupled cluster CCSD energy : -107.2110298423772718
Iter. 5: Coupled cluster CCSD energy : -107.2110053153569993
Iter. 6: Coupled cluster CCSD energy : -107.2109995409218612
Iter. 7: Coupled cluster CCSD energy : -107.2109938084952461
Iter. 8: Coupled cluster CCSD energy : -107.2109910745565031
Iter. 9: Coupled cluster CCSD energy : -107.2109911676198806
Iter. 10: Coupled cluster CCSD energy : -107.2109911763786982
CCSD energy converged to within 0.10D-07 is -107.210991176379
Final 2-norm of the CC vector function: 3.62323600D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2162497463
Total CCSD energy: -107.2109911764
+--------------------------------------------+
! 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 0.2798260392 7.6144538642
2 0.3470662586 9.4441533084
3 0.3603798560 9.8064347241
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.931165137192920
@@ 1 2 -106.863924917801995
@@ 1 3 -106.850611320341983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4620 %
Double Excitation Contribution : 4.5380 %
||T1||/||T2|| : 4.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.835939 |
| 1 1 | 2 2 | 30 | | 0.342467 |
| 1 1 | 3 2 | 31 | | -0.269445 |
| 1 1 | 4 2 | 32 | | 0.221780 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.045063 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.045063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4625 %
Double Excitation Contribution : 4.5375 %
||T1||/||T2|| : 4.5868
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 | | -0.581569 |
| 2 2 | 2 1 | 58 | | 0.336091 |
| 3 3 | 1 1 | 72 | | 0.581569 |
| 3 3 | 2 1 | 73 | | -0.336091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.042674 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.044115 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.042674 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.044115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4901 %
Double Excitation Contribution : 4.5099 %
||T1||/||T2|| : 4.6014
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 | | 0.230711 |
| 1 1 | 2 2 | 30 | | -0.635002 |
| 1 1 | 3 2 | 31 | | -0.296940 |
| 1 1 | 6 2 | 34 | | 0.199379 |
| 2 2 | 1 1 | 57 | | 0.379272 |
| 3 3 | 1 1 | 72 | | 0.379272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.013929 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | 1037 | -0.010133 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.010427 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.014960 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.014115 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.017971 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | 450 | -0.009557 |
| 1 1 1 1 | 2 16 2 1 | 30 16 | 451 | -0.010854 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | 454 | 0.010456 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.011244 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.009627 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.010066 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011109 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.009199 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.009366 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.008822 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.036551 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.023952 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.015318 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.024769 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.024333 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.023296 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.027921 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | 976 | -0.010108 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | 1158 | 0.010580 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.017328 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.011780 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.012337 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.010493 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.010833 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.013661 |
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.011441 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | 854 | 0.010583 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.014902 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011045 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.010634 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.012317 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.011444 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | 2045 | -0.009105 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.011591 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.012026 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.024407 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.035294 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.026524 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.019566 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.021496 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.034535 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | 2241 | -0.009658 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.011881 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.015847 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.013254 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | 1984 | 0.008530 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.010607 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.015643 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.008810 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.010560 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.009278 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.011740 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.011624 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.010466 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | 1637 | 0.009023 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.010505 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.012141 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.014902 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011045 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.010634 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.012317 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.011444 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | 3110 | -0.009105 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.011591 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.012026 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.024407 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.035294 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.026524 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.019566 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.021496 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.034535 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | 3351 | -0.009658 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.011881 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.015847 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.013254 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | 3034 | 0.008530 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.010607 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.015643 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.008810 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.010560 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.009278 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.011740 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.011624 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.010466 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | 2597 | 0.009023 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.010505 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.012141 |
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.012303 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.025668 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.027487 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.022558 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.012583 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.017346 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.025122 |
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.009060 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.012578 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.011502 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | 2138 | -0.009576 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.019882 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.020385 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.021550 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.017346 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.009814 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.012909 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.019078 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.020385 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.014161 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.009284 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.008700 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.021550 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.009284 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.017346 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.008700 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.009814 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.012909 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.019078 |
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.012303 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.025668 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.027487 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.022558 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.012583 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.017346 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.025122 |
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.009060 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.012578 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.011502 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | 3233 | -0.009576 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | 4042 | 0.008809 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | 4823 | -0.009396 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | 5633 | 0.009396 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | 6122 | 0.008809 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | 6383 | 0.009396 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | 7200 | 0.009396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.008495
--------------------------
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 0.2780949319 7.5673480383
2 0.3365951406 9.1592196939
3 0.3433273401 9.3424121617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.932896244496803
@@ 1 2 -106.874396035785111
@@ 1 3 -106.867663836262039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3729 %
Double Excitation Contribution (+/-): 0.4830 % / 1.1441 %
||T1||/||T2|| : 7.7755
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 | | 0.839555 |
| 1 1 | 2 2 | 30 | | 0.357000 |
| 1 1 | 3 2 | 31 | | -0.269833 |
| 1 1 | 4 2 | 32 | | 0.236733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005968 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005953 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010313 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005980 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009017 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006252 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.006794 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006524 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.008793 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.009816 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011516 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.007467 |
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.006446 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006989 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005194 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.007422 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019788 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.016888 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | -0.008582 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.017636 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.012447 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.014273 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | -0.019830 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.008058 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.007089 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.007823 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007238 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.007175 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.005581 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.006088 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.008234 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.005976 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005729 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.006395 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007157 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005736 |
| 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005414 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009790 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009003 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011096 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015286 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018800 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.018821 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.022706 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.016868 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.020510 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009260 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012197 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.013663 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.016511 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017481 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021334 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005627 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006405 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005462 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007813 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.007606 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.009788 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006326 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.008424 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005380 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.005451 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.006808 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007471 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009223 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005254 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006534 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005422 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006629 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.006444 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007793 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005412 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006290 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006204 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006287 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.005812 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005769 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009790 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009003 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011096 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015286 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018800 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.018821 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.022706 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.016868 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.020510 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009260 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012197 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.013663 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.016511 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017481 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021334 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005627 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006405 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005462 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007813 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.007606 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.009788 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006326 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.008424 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005380 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.005451 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.006808 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007471 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009223 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005254 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006534 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005422 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006629 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.006444 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007793 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005412 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006290 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006204 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006287 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.005812 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.005102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6890 %
Double Excitation Contribution (+/-): 0.4753 % / 0.8357 %
||T1||/||T2|| : 8.6763
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 | | 0.551455 |
| 2 2 | 2 1 | 58 | | -0.369091 |
| 3 3 | 1 1 | 72 | | 0.551455 |
| 3 3 | 2 1 | 73 | | -0.369091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005377 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004767 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005765 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004885 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007987 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005028 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.004746 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009440 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.010292 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005949 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.005690 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007676 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008352 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005428 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005792 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006873 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007740 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005113 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005485 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005169 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006377 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006363 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007585 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.007804 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.008956 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005633 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006290 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005377 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.004767 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005765 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.004885 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007987 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005028 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | -0.004746 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.009440 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.010292 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.005949 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005690 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.007676 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.008352 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.005428 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.005792 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006873 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007740 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005113 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005485 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.005169 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006377 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006363 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007585 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.007804 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.008956 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005633 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006290 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008955 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.016482 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014073 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.008940 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.012476 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018067 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008150 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007844 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005567 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008549 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011128 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005049 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.012725 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014551 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007150 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014586 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.013111 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.011878 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.010953 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006159 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007018 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008128 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009399 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011606 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013770 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014551 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007150 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014370 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010653 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006414 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010256 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006164 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006306 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006536 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007114 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008296 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014586 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.013111 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010653 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006414 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007295 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | -0.004709 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011878 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.010953 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010256 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006164 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | -0.004709 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006076 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006159 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007018 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.008128 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009399 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006306 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006536 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011606 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013770 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007114 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008296 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008955 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.016482 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014073 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.008940 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.012476 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018067 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008150 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007844 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005567 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008549 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011128 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005049 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006343 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006897 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004674 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006897 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004674 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006343 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006897 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004674 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006897 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5883 %
Double Excitation Contribution (+/-): 0.3168 % / 1.0950 %
||T1||/||T2|| : 8.3567
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 | | 0.575666 |
| 2 2 | 2 1 | 58 | | -0.354692 |
| 3 3 | 1 1 | 72 | | -0.575666 |
| 3 3 | 2 1 | 73 | | 0.354692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005806 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004825 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006199 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004984 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008458 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005003 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.005014 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009518 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011202 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005099 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006070 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007722 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008846 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.004882 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005781 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007085 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008156 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005407 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005388 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006739 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006560 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007960 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008007 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009395 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005237 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006128 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.005806 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.004825 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006199 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.004984 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008458 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005003 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005014 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.009518 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011202 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.005099 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.006070 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007722 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008846 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.004882 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.005781 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007085 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008156 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005407 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005388 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006739 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.006560 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007960 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008007 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.009395 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.005237 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006128 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009830 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017700 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.015011 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009435 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013126 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018976 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008287 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007870 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005480 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008388 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010809 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.015259 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006815 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017216 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012199 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017505 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009958 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.014439 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006387 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007603 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008196 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010300 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012015 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014653 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006815 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017216 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.016092 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.005622 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011850 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.005445 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011396 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.005562 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007193 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006626 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008289 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.012199 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.017505 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.005622 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011850 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.007591 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.004954 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009958 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014439 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005445 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011396 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.004954 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.006380 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.006387 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.007603 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008196 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.010300 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.005562 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.007193 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.012015 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.014653 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.006626 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008289 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.009830 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.017700 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015011 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.009435 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.013126 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.018976 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.008287 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007870 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.005480 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.008388 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010809 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006636 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007207 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007094 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006636 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007094 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.004753
*******************************************************************************
--------------------------
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 0.2817392062 7.6665137860
2 0.3471828334 9.4473254712
3 0.3632570940 9.8847283517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.929251970211553
@@ 2 2 -106.863808342960922
@@ 2 3 -106.847734082384065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2857 %
Double Excitation Contribution : 4.7143 %
||T1||/||T2|| : 4.4958
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 | | 0.840293 |
| 1 2 | 2 1 | 32 | | 0.340930 |
| 1 2 | 3 1 | 33 | | -0.259532 |
| 1 2 | 4 1 | 34 | | 0.222828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048085 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.057282 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.052071 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.055026 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.044856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5197 %
Double Excitation Contribution : 4.4803 %
||T1||/||T2|| : 4.6174
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 | | 0.818412 |
| 2 1 | 2 2 | 17 | | -0.479763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.046461 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.042526 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.045055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4703 %
Double Excitation Contribution : 4.5297 %
||T1||/||T2|| : 4.5909
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 | | -0.282390 |
| 1 2 | 2 1 | 32 | | 0.800925 |
| 1 2 | 3 1 | 33 | | 0.368048 |
| 1 2 | 4 1 | 34 | | 0.203727 |
| 1 2 | 6 1 | 36 | | -0.217193 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.057524 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.043592 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.055204 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.044534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
*******************************************************************************
--------------------------
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 0.2785878040 7.5807597705
2 0.3448534886 9.3839407752
3 0.3599194897 9.7939075194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.932403372392017
@@ 2 2 -106.866137687749699
@@ 2 3 -106.851071686658713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4777 %
Double Excitation Contribution (+/-): 0.3752 % / 1.1471 %
||T1||/||T2|| : 8.0430
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 | | 0.838173 |
| 1 2 | 2 1 | 32 | | 0.365644 |
| 1 2 | 3 1 | 33 | | -0.255041 |
| 1 2 | 4 1 | 34 | | 0.249650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.027815 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.024773 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.027187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4601 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1012 %
||T1||/||T2|| : 7.9963
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 | | 0.816288 |
| 2 1 | 2 2 | 17 | | -0.499622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009566 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009564 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005831 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009591 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009720 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017073 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.017639 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022548 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.014320 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018542 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009774 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012365 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012261 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014964 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.017657 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021050 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005480 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009253 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010679 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015133 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017548 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019171 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022525 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015634 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018535 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009540 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012184 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012211 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014883 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017537 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020991 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005378 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010293 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008255 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012779 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.007808 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012440 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008904 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006485 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005833 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.005330 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.007067 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.020046 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.015977 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | 0.008879 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.016455 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.013472 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.014075 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.018443 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007140 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.006762 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005105 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005871 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005911 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006431 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005685 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007096 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008260 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010011 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009776 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011723 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005475 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006490 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009481 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011147 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.010797 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.013010 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010477 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.012329 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005278 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006920 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.008280 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009844 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009629 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.011742 |
| 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.004964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5121 %
Double Excitation Contribution (+/-): 0.3670 % / 1.1208 %
||T1||/||T2|| : 8.1369
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 | | -0.324488 |
| 1 2 | 2 1 | 32 | | 0.783258 |
| 1 2 | 3 1 | 33 | | 0.374550 |
| 1 2 | 4 1 | 34 | | 0.226045 |
| 1 2 | 6 1 | 36 | | -0.244034 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026180 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.026700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024396
*******************************************************************************
--------------------------
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 0.2817392062 7.6665137860
2 0.3471828334 9.4473254712
3 0.3632570940 9.8847283517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.929251970211538
@@ 3 2 -106.863808342960922
@@ 3 3 -106.847734082384065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2857 %
Double Excitation Contribution : 4.7143 %
||T1||/||T2|| : 4.4958
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 | | 0.840293 |
| 1 3 | 2 1 | 38 | | 0.340930 |
| 1 3 | 3 1 | 39 | | -0.259532 |
| 1 3 | 4 1 | 40 | | 0.222828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.044856 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048085 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.057282 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.052071 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.055026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5197 %
Double Excitation Contribution : 4.4803 %
||T1||/||T2|| : 4.6174
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 | | 0.818412 |
| 3 1 | 2 2 | 17 | | -0.479763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.045055 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.046461 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.042526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4703 %
Double Excitation Contribution : 4.5297 %
||T1||/||T2|| : 4.5909
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 | | -0.282390 |
| 1 3 | 2 1 | 38 | | 0.800925 |
| 1 3 | 3 1 | 39 | | 0.368048 |
| 1 3 | 4 1 | 40 | | 0.203727 |
| 1 3 | 6 1 | 42 | | -0.217193 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.044534 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.057524 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.043592 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.055204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
*******************************************************************************
--------------------------
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 0.2785878040 7.5807597705
2 0.3448534886 9.3839407752
3 0.3599194897 9.7939075194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.932403372392017
@@ 3 2 -106.866137687749713
@@ 3 3 -106.851071686658699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4777 %
Double Excitation Contribution (+/-): 0.3752 % / 1.1471 %
||T1||/||T2|| : 8.0430
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 | | 0.838173 |
| 1 3 | 2 1 | 38 | | 0.365644 |
| 1 3 | 3 1 | 39 | | -0.255041 |
| 1 3 | 4 1 | 40 | | 0.249650 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.027815 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.024773 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.027187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4601 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1012 %
||T1||/||T2|| : 7.9963
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 | | 0.816288 |
| 3 1 | 2 2 | 17 | | -0.499622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009564 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009566 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005833 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010679 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017548 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022525 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018535 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012184 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014883 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020991 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009591 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009720 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017073 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017639 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022548 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.014320 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018542 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009774 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012365 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012261 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014964 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017657 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021050 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005480 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006490 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011147 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013010 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012329 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006920 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009844 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011742 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008904 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006485 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005831 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.005330 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.007067 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.020046 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.015977 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | 0.008879 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.016455 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.013472 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.014075 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.018443 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007140 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.006762 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005105 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005871 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005911 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006431 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010293 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008255 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.012779 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.007808 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012440 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005685 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007096 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008260 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.010011 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009776 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.011723 |
| 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005037 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005475 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009481 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.010797 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010477 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005278 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.008280 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009629 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009253 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015133 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019171 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.015634 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009540 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.012211 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017537 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.004964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5121 %
Double Excitation Contribution (+/-): 0.3670 % / 1.1208 %
||T1||/||T2|| : 8.1369
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 | | -0.324488 |
| 1 3 | 2 1 | 38 | | 0.783258 |
| 1 3 | 3 1 | 39 | | 0.374550 |
| 1 3 | 4 1 | 40 | | 0.226045 |
| 1 3 | 6 1 | 42 | | -0.244034 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026180 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.026700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024396
*******************************************************************************
--------------------------
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 0.3470636076 9.4440811705
2 0.3484357593 9.4814193187
3 0.4287118175 11.6658419817
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.863927568820984
@@ 4 2 -106.862555417081083
@@ 4 3 -106.782279358866631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2888 %
Double Excitation Contribution : 4.7112 %
||T1||/||T2|| : 4.4973
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 | | 0.581038 |
| 2 3 | 2 1 | 29 | | -0.335783 |
| 3 2 | 1 1 | 13 | | 0.581037 |
| 3 2 | 2 1 | 14 | | -0.335782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013417 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013417 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014545 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014415 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014415 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014545 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019077 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.026866 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.038371 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009271 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017610 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.022749 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021172 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010375 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.016592 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020588 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.009246 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.022540 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.017775 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.009345 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.016388 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.013619 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016049 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.018894 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026873 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032858 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.027096 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015509 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.020670 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029629 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.011327 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.010816 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010136 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.011483 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012616 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017898 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018653 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018027 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013422 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015567 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008883 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011728 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012529 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017074 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010112 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008883 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.011728 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012529 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017074 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.010112 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020313 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032189 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.040188 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.033801 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.009448 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013588 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020301 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022540 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017775 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009345 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016388 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013619 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016049 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032189 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.040188 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033801 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019077 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026866 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038371 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009271 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011327 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010816 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010136 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013588 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020301 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022749 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021172 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010375 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016592 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020588 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.009246 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018894 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017610 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009448 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011483 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026873 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032858 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027096 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015509 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020670 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029629 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020313 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012616 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017898 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018653 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018027 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013423 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.008682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5261 %
Double Excitation Contribution : 4.4739 %
||T1||/||T2|| : 4.6208
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 | | 0.583070 |
| 2 3 | 2 1 | 29 | | -0.334202 |
| 3 2 | 1 1 | 13 | | -0.583068 |
| 3 2 | 2 1 | 14 | | 0.334201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013470 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013471 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014619 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014619 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008536 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008536 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014619 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008536 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014619 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008536 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019032 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.026748 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.038334 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009254 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.017399 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021347 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020138 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.010130 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.016201 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.020220 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.022646 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.017829 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.009380 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.016453 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.013672 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016114 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018966 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026653 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.032768 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.027052 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015552 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.020762 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.029800 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.011313 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.010771 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010117 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011461 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012143 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017210 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018267 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017608 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013407 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015635 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008842 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011747 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012533 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017126 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010135 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008842 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011747 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012533 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017126 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010135 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.017399 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030533 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039599 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.033316 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009394 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017210 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022646 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017829 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009380 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016453 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013672 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016114 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030533 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.039599 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033316 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019032 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026748 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038334 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009254 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011313 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010771 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010117 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017210 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.021347 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.020138 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010130 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016201 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020220 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018966 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017399 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009394 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011461 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026653 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032768 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027052 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015552 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020762 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029800 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017399 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012143 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017210 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018267 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017608 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013407 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.008461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3908 %
Double Excitation Contribution : 4.6092 %
||T1||/||T2|| : 4.5492
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 | | 0.358867 |
| 2 3 | 2 1 | 29 | | 0.563997 |
| 3 2 | 1 1 | 13 | | 0.358826 |
| 3 2 | 2 1 | 14 | | 0.563933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013014 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013015 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008843 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.008956 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014154 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013981 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.008957 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013983 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008844 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014155 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012285 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015779 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025027 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010693 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.037927 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.034386 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.017948 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.027021 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.036350 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008883 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012559 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.010007 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.012177 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.009325 |
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | -0.008896 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.015383 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.010562 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.009716 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010285 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.010828 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.011390 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013029 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.020561 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.014238 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.009923 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.011579 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019572 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.020715 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.017745 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016509 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.011666 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.015015 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.019048 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012986 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028869 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.030538 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.028473 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014398 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.021338 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027813 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012223 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011328 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.010958 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010957 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012469 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017222 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.025244 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.019143 |
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008600 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011192 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.012310 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016450 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.010246 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.016478 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033363 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.015385 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010564 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.009717 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010286 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.010830 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017224 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.025247 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.019146 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012286 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015781 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025030 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020718 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.017747 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016511 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.016480 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033366 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.037932 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.034390 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.017950 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.027024 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.036354 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008884 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012559 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.010008 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.012178 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.011391 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010694 |
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008601 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011193 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.012311 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016452 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.011667 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.015017 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.019050 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.009326 |
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | -0.008897 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013030 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.020563 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.014240 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.009924 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.011580 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019574 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012470 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.010247 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012988 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028872 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.030542 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.028477 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014400 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.021341 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027816 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012224 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.008588
*******************************************************************************
--------------------------
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 0.3433254423 9.3423605189
2 0.3479025447 9.4669098117
3 0.4267139784 11.6114780135
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.867665734100470
@@ 4 2 -106.863088631669996
@@ 4 3 -106.784277197998875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5882 %
Double Excitation Contribution (+/-): 0.3168 % / 1.0950 %
||T1||/||T2|| : 8.3566
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 | | 0.575665 |
| 2 3 | 2 1 | 29 | | -0.354692 |
| 3 2 | 1 1 | 13 | | 0.575663 |
| 3 2 | 2 1 | 14 | | -0.354692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006637 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006637 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007095 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007207 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007207 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007095 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009411 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.013265 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018998 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006770 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011251 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010523 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005427 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008660 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010906 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009518 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011201 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007722 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008846 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007085 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008156 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005388 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006739 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006561 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007960 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008007 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009395 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006814 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012096 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012200 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015736 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009958 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013026 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006387 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007627 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008196 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.010160 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012016 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014630 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005100 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006071 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.004882 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005781 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005407 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005237 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006129 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007211 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005622 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008886 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005444 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008742 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005562 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006922 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006627 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008191 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005806 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004825 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006199 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.004983 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008458 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005014 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005806 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.004825 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006199 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.004983 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008458 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005014 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008489 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014949 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019467 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016424 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005003 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008883 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009518 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011201 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007722 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008846 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007085 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008156 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005388 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006739 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006561 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007960 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014949 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019467 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016424 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009411 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013265 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018998 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005100 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006071 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.004882 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005781 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005407 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008883 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011251 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010523 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005427 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008660 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010906 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008007 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009395 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006770 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005003 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005237 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006129 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012096 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015736 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013026 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007627 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010160 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014631 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008489 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006814 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007211 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008886 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008742 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006922 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008191 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012200 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005622 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009958 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005444 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006387 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008196 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005562 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012016 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.004753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5084 %
Double Excitation Contribution (+/-): 0.3311 % / 1.1605 %
||T1||/||T2|| : 8.1265
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 | | 0.590466 |
| 2 3 | 2 1 | 29 | | -0.340963 |
| 3 2 | 1 1 | 13 | | -0.590465 |
| 3 2 | 2 1 | 14 | | 0.340962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006832 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006832 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007314 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007314 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007314 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007314 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009701 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013680 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.019553 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007064 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011449 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010605 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005289 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008470 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010561 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009732 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011471 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007896 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009041 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007230 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008336 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005530 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006920 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006727 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008157 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008184 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009606 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007321 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012555 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012907 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016240 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010514 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.013389 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006767 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007814 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008598 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.010363 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012527 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014937 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005774 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.005530 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005172 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005001 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005853 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007219 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005702 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008648 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005608 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008590 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005684 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006610 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006568 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007726 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005960 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004951 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006368 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005107 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008672 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005135 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005960 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.004951 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006368 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005107 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008672 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005135 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010210 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016234 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020346 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017130 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006721 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010049 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009732 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011471 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007896 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009041 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007230 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008336 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005530 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006920 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006727 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008157 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016234 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020346 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017130 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009701 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013680 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019553 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005774 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005530 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005172 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006721 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010049 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011449 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010605 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005289 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008470 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010561 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008184 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009606 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007064 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005001 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005853 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012555 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016240 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013389 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007814 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010363 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014937 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010210 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007321 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007219 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008648 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008590 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006610 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007726 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012907 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005702 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010514 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005608 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006767 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008598 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005684 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012527 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.004885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5016 %
Double Excitation Contribution (+/-): 0.3624 % / 1.1360 %
||T1||/||T2|| : 8.1079
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 | | 0.386774 |
| 2 3 | 2 1 | 29 | | 0.554990 |
| 3 2 | 1 1 | 13 | | 0.386779 |
| 3 2 | 2 1 | 14 | | 0.555000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006391 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006391 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006825 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006971 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006970 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006825 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006624 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008617 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013447 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.018522 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015907 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008802 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.013130 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017876 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005106 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005104 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.007084 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.008206 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005058 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005694 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005233 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005472 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.005796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005192 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006135 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013434 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009054 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009974 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011153 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008606 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008438 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005364 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005207 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006407 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008768 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010530 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008691 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010254 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007438 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008772 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007081 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008159 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.005755 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006033 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007410 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.007990 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.009412 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008546 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010812 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012095 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014858 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007761 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012818 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005987 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007034 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008182 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.010283 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011080 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013652 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005891 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005891 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005729 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010911 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013653 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010930 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005517 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006026 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008100 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | -0.005037 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009768 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013678 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007084 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.008206 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.005058 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005694 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005233 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005472 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.005796 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010911 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013653 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010930 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006624 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008617 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013447 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008691 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010254 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007438 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008772 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007081 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008159 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009768 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013678 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018522 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015907 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008802 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.013130 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017876 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005106 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005104 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005192 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006134 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005517 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006026 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008100 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.005755 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006032 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007410 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.007989 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.009412 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009054 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011153 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008438 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005364 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006407 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010530 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005729 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | -0.005037 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013434 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008545 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010812 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014858 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012818 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007034 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.010283 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013652 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009974 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012095 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008606 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007760 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005987 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005207 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008182 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008768 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.004896
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 : -107.2109911763786982
Iter. 1: Coupled cluster CC3 energy : -107.2194541300436725
Iter. 2: Coupled cluster CC3 energy : -107.2189533226249836
Iter. 3: Coupled cluster CC3 energy : -107.2190500354980855
Iter. 4: Coupled cluster CC3 energy : -107.2191020483836894
Iter. 5: Coupled cluster CC3 energy : -107.2191054885040558
Iter. 6: Coupled cluster CC3 energy : -107.2191011834331960
Iter. 7: Coupled cluster CC3 energy : -107.2191015225152313
Iter. 8: Coupled cluster CC3 energy : -107.2191018479408910
Iter. 9: Coupled cluster CC3 energy : -107.2191017750371884
Iter. 10: Coupled cluster CC3 energy : -107.2191017970424127
Iter. 11: Coupled cluster CC3 energy : -107.2191018011371852
CC3 energy converged to within 0.10D-07 is -107.219101801137
Final 2-norm of the CC vector function: 3.18553955D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2109911764
Total CC3 energy: -107.2191018011
+--------------------------------------------+
! 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= 0.360380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2763992255 7.5212055214
2 0.3471257382 9.4457718325
3 0.3585892149 9.7577089011
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.942702575600933
@@ 1 2 -106.871976062892671
@@ 1 3 -106.860512586204493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4983 %
Double Excitation Contribution : 8.5017 %
||T1||/||T2|| : 3.2806
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 | | 0.819866 |
| 1 1 | 2 2 | 30 | | 0.328937 |
| 1 1 | 3 2 | 31 | | -0.270618 |
| 1 1 | 4 2 | 32 | | 0.213827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061278 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068025 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074054 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064192 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068025 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074054 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7207 %
Double Excitation Contribution : 7.2793 %
||T1||/||T2|| : 3.5690
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 | | -0.571972 |
| 2 2 | 2 1 | 58 | | 0.332886 |
| 3 3 | 1 1 | 72 | | 0.571972 |
| 3 3 | 2 1 | 73 | | -0.332886 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063456 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060419 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063456 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0071 %
Double Excitation Contribution : 7.9929 %
||T1||/||T2|| : 3.3928
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 | | 0.215410 |
| 1 1 | 2 2 | 30 | | -0.621975 |
| 1 1 | 3 2 | 31 | | -0.287669 |
| 1 1 | 6 2 | 34 | | 0.192420 |
| 2 2 | 1 1 | 57 | | 0.373508 |
| 3 3 | 1 1 | 72 | | 0.373508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014810 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013139 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018144 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016449 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018970 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016932 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013061 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012166 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011460 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015583 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015611 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013749 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053926 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032399 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018939 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030020 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027619 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025588 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029656 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025337 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015753 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014921 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011678 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011792 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014414 |
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014487 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015516 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011684 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012491 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019309 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020053 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017841 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012117 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022795 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043219 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055636 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040963 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023868 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026292 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038116 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020901 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025065 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020253 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012973 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017048 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015541 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014717 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012092 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016592 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012556 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016571 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013181 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013064 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015516 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011684 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012491 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019309 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020053 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017841 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012117 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022795 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043219 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055636 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040963 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023868 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026292 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038116 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020901 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025065 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020253 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012973 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017048 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015541 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014717 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012092 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016592 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012556 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016571 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013181 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013064 |
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019664 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039676 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038429 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031176 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014174 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020079 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026867 |
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014050 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017945 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016459 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036095 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035593 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033325 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026461 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011627 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015697 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020831 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035593 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024928 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014959 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013919 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033325 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014959 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026461 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013919 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011627 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015697 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020831 |
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019664 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039676 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038429 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031176 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014174 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020079 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026867 |
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014050 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017945 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.011309
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= 0.358589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276403 7.521310
2 0.347127 9.445805
3 0.358591 9.757764
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.860510574768043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5041 %
Double Excitation Contribution : 8.4959 %
||T1||/||T2|| : 3.2818
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 | | 0.819892 |
| 1 1 | 2 2 | 30 | | 0.328963 |
| 1 1 | 3 2 | 31 | | -0.270614 |
| 1 1 | 4 2 | 32 | | 0.213830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061249 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067985 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074021 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064166 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067985 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074021 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7243 %
Double Excitation Contribution : 7.2757 %
||T1||/||T2|| : 3.5699
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 | | -0.571998 |
| 2 2 | 2 1 | 58 | | 0.332866 |
| 3 3 | 1 1 | 72 | | 0.571998 |
| 3 3 | 2 1 | 73 | | -0.332866 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063431 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060402 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063431 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192587
Printed all double excitations greater than 0.053947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0119 %
Double Excitation Contribution : 7.9881 %
||T1||/||T2|| : 3.3939
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 | | 0.215427 |
| 1 1 | 2 2 | 30 | | -0.621988 |
| 1 1 | 3 2 | 31 | | -0.287700 |
| 1 1 | 6 2 | 34 | | 0.192414 |
| 2 2 | 1 1 | 57 | | 0.373513 |
| 3 3 | 1 1 | 72 | | 0.373513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014809 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013136 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018140 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016446 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018966 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016924 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013055 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012164 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011459 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015573 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015603 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013742 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053904 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032388 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018934 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030013 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027615 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025583 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029653 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025328 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015748 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014919 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011677 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011791 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014412 |
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014483 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015515 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011683 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012482 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019297 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020043 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017834 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012116 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022780 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043195 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055612 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040947 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023864 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026286 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038111 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020892 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025057 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020247 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012971 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017046 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015533 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014709 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012086 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016584 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012553 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016568 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013178 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013065 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015515 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011683 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012482 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019297 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020043 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017834 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012116 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022780 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043195 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055612 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040947 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023864 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026286 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038111 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020892 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025057 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020247 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012971 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017046 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015533 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014709 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012086 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016584 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012553 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016568 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013178 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013065 |
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019655 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039660 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038417 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031168 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014173 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020077 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026866 |
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014045 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017941 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016455 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036075 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035576 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033313 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026451 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011626 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015695 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020830 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035576 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024917 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014954 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013915 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033313 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014954 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026451 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013915 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011626 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015695 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020830 |
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019655 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039660 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038417 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031168 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014173 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020077 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026866 |
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014045 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017941 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.011305
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= 0.347127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276420 7.521779
2 0.347125 9.445743
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.871977118391598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5412 %
Double Excitation Contribution : 8.4588 %
||T1||/||T2|| : 3.2897
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 | | 0.820069 |
| 1 1 | 2 2 | 30 | | 0.329017 |
| 1 1 | 3 2 | 31 | | -0.270657 |
| 1 1 | 4 2 | 32 | | 0.213869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061073 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067696 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.073777 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063988 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067696 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.073777 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191354
Printed all double excitations greater than 0.058168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7451 %
Double Excitation Contribution : 7.2549 %
||T1||/||T2|| : 3.5755
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 | | -0.572096 |
| 2 2 | 2 1 | 58 | | 0.332858 |
| 3 3 | 1 1 | 72 | | 0.572096 |
| 3 3 | 2 1 | 73 | | -0.332858 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063272 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060293 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063272 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053870
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276552 7.525363
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276552 7.525372
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 -106.942549466503422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7540 %
Double Excitation Contribution : 8.2460 %
||T1||/||T2|| : 3.3357
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 | | 0.820904 |
| 1 1 | 2 2 | 30 | | 0.329654 |
| 1 1 | 3 2 | 31 | | -0.270719 |
| 1 1 | 4 2 | 32 | | 0.214406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060043 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066025 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.072374 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.062935 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066025 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.072374 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.062935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.191577
Printed all double excitations greater than 0.057432
--------------------------
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= 0.343327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2750789198 7.4852781758
2 0.3383071995 9.2058071875
3 0.3441229896 9.3640628864
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.944022881299333
@@ 1 2 -106.880794601603569
@@ 1 3 -106.874978811504519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution (+/-): 1.1758 % / 2.2025 %
||T1||/||T2|| : 5.3480
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 | | 0.835120 |
| 1 1 | 2 2 | 30 | | 0.345883 |
| 1 1 | 3 2 | 31 | | -0.274764 |
| 1 1 | 4 2 | 32 | | 0.230006 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7633 %
Double Excitation Contribution (+/-): 0.9558 % / 1.2809 %
||T1||/||T2|| : 6.6113
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 | | 0.552045 |
| 2 2 | 2 1 | 58 | | -0.365278 |
| 3 3 | 1 1 | 72 | | 0.552045 |
| 3 3 | 2 1 | 73 | | -0.365278 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007669 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007669 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.005982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5854 %
Double Excitation Contribution (+/-): 0.5742 % / 1.8404 %
||T1||/||T2|| : 6.3572
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 | | 0.573585 |
| 2 2 | 2 1 | 58 | | -0.352207 |
| 3 3 | 1 1 | 72 | | -0.573585 |
| 3 3 | 2 1 | 73 | | 0.352207 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.006216
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= 0.344123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275088 7.485534
2 0.338313 9.205975
3 0.344129 9.364234
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 -106.874972514570572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution (+/-): 1.1758 % / 2.2025 %
||T1||/||T2|| : 5.3480
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 | | 0.835120 |
| 1 1 | 2 2 | 30 | | 0.345883 |
| 1 1 | 3 2 | 31 | | -0.274765 |
| 1 1 | 4 2 | 32 | | 0.230006 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7633 %
Double Excitation Contribution (+/-): 0.9558 % / 1.2809 %
||T1||/||T2|| : 6.6113
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 | | 0.552045 |
| 2 2 | 2 1 | 58 | | -0.365278 |
| 3 3 | 1 1 | 72 | | 0.552045 |
| 3 3 | 2 1 | 73 | | -0.365278 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007670 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007670 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.005982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5854 %
Double Excitation Contribution (+/-): 0.5742 % / 1.8404 %
||T1||/||T2|| : 6.3572
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 | | 0.573585 |
| 2 2 | 2 1 | 58 | | -0.352207 |
| 3 3 | 1 1 | 72 | | -0.573585 |
| 3 3 | 2 1 | 73 | | 0.352207 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.006216
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= 0.338313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275094 7.485694
2 0.338304 9.205710
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.880798186234188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6292 %
Double Excitation Contribution (+/-): 1.1729 % / 2.1980 %
||T1||/||T2|| : 5.3541
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 | | 0.835167 |
| 1 1 | 2 2 | 30 | | 0.345876 |
| 1 1 | 3 2 | 31 | | -0.274761 |
| 1 1 | 4 2 | 32 | | 0.230023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037539 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7665 %
Double Excitation Contribution (+/-): 0.9541 % / 1.2794 %
||T1||/||T2|| : 6.6161
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 | | 0.552065 |
| 2 2 | 2 1 | 58 | | -0.365280 |
| 3 3 | 1 1 | 72 | | 0.552065 |
| 3 3 | 2 1 | 73 | | -0.365280 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006536 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006665 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008584 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006319 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006316 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006626 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015557 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016160 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009140 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008407 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011173 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011681 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007397 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007664 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008824 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009673 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006309 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006631 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006223 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007491 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007397 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008712 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008628 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009776 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006163 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006786 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006536 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006665 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008584 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006319 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006316 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006626 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015557 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016160 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009140 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008407 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011173 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011681 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007397 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007664 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008824 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009673 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006309 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006631 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006223 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007491 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007397 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008712 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008628 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009776 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006163 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006786 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013657 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023300 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019304 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010335 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014641 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019772 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011139 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010294 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006322 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009890 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011962 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024151 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025770 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012117 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023231 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020247 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018449 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016343 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007571 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008514 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010182 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011529 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013005 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015387 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025770 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012117 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023451 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015738 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009528 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014707 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008730 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007600 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007890 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007635 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009079 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023231 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020247 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015738 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009528 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009341 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018449 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016343 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014707 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008730 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007604 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007571 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008514 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010182 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011529 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007600 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007890 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013005 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015387 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007635 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009079 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013657 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023300 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019304 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010335 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014641 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019772 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011139 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010294 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006322 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009890 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011962 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006720 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006720 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.005978
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275193 7.488375
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.943909091487498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7214 %
Double Excitation Contribution (+/-): 1.1327 % / 2.1459 %
||T1||/||T2|| : 5.4315
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 | | 0.835464 |
| 1 1 | 2 2 | 30 | | 0.346212 |
| 1 1 | 3 2 | 31 | | -0.274703 |
| 1 1 | 4 2 | 32 | | 0.230373 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.036889 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.036889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036214
*******************************************************************************
--------------------------
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= 0.363257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805606191 7.6344428000
2 0.3451999690 9.3933689859
3 0.3633160292 9.8863320608
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.938541182056781
@@ 2 2 -106.873901832130585
@@ 2 3 -106.855785771916914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9013 %
Double Excitation Contribution : 8.0987 %
||T1||/||T2|| : 3.3686
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 | | 0.824327 |
| 1 2 | 2 1 | 32 | | 0.333081 |
| 1 2 | 3 1 | 33 | | -0.258968 |
| 1 2 | 4 1 | 34 | | 0.219720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
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 | | 0.803483 |
| 2 1 | 2 2 | 17 | | -0.471649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4397 %
Double Excitation Contribution : 7.5603 %
||T1||/||T2|| : 3.4967
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 | | -0.274235 |
| 1 2 | 2 1 | 32 | | 0.788047 |
| 1 2 | 3 1 | 33 | | 0.362370 |
| 1 2 | 4 1 | 34 | | 0.205797 |
| 1 2 | 6 1 | 36 | | -0.212857 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054992
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= 0.363316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280561 7.634445
2 0.345200 9.393372
3 0.363316 9.886335
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 -106.855785654862629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9013 %
Double Excitation Contribution : 8.0987 %
||T1||/||T2|| : 3.3686
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 | | 0.824327 |
| 1 2 | 2 1 | 32 | | 0.333081 |
| 1 2 | 3 1 | 33 | | -0.258968 |
| 1 2 | 4 1 | 34 | | 0.219720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
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 | | 0.803483 |
| 2 1 | 2 2 | 17 | | -0.471649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4397 %
Double Excitation Contribution : 7.5603 %
||T1||/||T2|| : 3.4967
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 | | -0.274235 |
| 1 2 | 2 1 | 32 | | 0.788047 |
| 1 2 | 3 1 | 33 | | 0.362370 |
| 1 2 | 4 1 | 34 | | 0.205797 |
| 1 2 | 6 1 | 36 | | -0.212857 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054992
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= 0.345200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280569 7.634677
2 0.345215 9.393777
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.873886850349308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9468 %
Double Excitation Contribution : 8.0532 %
||T1||/||T2|| : 3.3790
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 | | 0.824537 |
| 1 2 | 2 1 | 32 | | 0.333158 |
| 1 2 | 3 1 | 33 | | -0.259047 |
| 1 2 | 4 1 | 34 | | 0.219750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072794 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080708 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071008 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058772 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064079 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069610 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0493 %
Double Excitation Contribution : 7.9507 %
||T1||/||T2|| : 3.4026
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 | | 0.803743 |
| 2 1 | 2 2 | 17 | | -0.471718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064254 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072910 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058570 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062401 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.071698 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057479 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191885
Printed all double excitations greater than 0.056394
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280598 7.635471
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.938503379644530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0996 %
Double Excitation Contribution : 7.9004 %
||T1||/||T2|| : 3.4143
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 | | 0.825263 |
| 1 2 | 2 1 | 32 | | 0.333425 |
| 1 2 | 3 1 | 33 | | -0.259199 |
| 1 2 | 4 1 | 34 | | 0.219882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071712 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.079765 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.070318 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058738 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062823 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.068544 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.059999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
*******************************************************************************
--------------------------
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= 0.359919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784251004 7.5763323794
2 0.3433865499 9.3440233415
3 0.3604041982 9.8070971090
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.940676700785062
@@ 2 2 -106.875715251251208
@@ 2 3 -106.858697602902851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
||T1||/||T2|| : 5.8919
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 | | 0.834883 |
| 1 2 | 2 1 | 32 | | 0.358033 |
| 1 2 | 3 1 | 33 | | -0.258328 |
| 1 2 | 4 1 | 34 | | 0.244656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0383 %
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
||T1||/||T2|| : 5.7240
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 | | 0.812687 |
| 2 1 | 2 2 | 17 | | -0.494963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3534 %
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
||T1||/||T2|| : 6.0650
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 | | -0.312318 |
| 1 2 | 2 1 | 32 | | 0.782974 |
| 1 2 | 3 1 | 33 | | 0.371037 |
| 1 2 | 4 1 | 34 | | 0.229061 |
| 1 2 | 6 1 | 36 | | -0.241018 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032537
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= 0.360404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278430 7.576458
2 0.343391 9.344158
3 0.360409 9.807214
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 -106.858693293159789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
||T1||/||T2|| : 5.8919
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 | | 0.834882 |
| 1 2 | 2 1 | 32 | | 0.358035 |
| 1 2 | 3 1 | 33 | | -0.258327 |
| 1 2 | 4 1 | 34 | | 0.244657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0383 %
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
||T1||/||T2|| : 5.7240
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 | | 0.812687 |
| 2 1 | 2 2 | 17 | | -0.494963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3534 %
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
||T1||/||T2|| : 6.0650
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 | | -0.312321 |
| 1 2 | 2 1 | 32 | | 0.782973 |
| 1 2 | 3 1 | 33 | | 0.371037 |
| 1 2 | 4 1 | 34 | | 0.229060 |
| 1 2 | 6 1 | 36 | | -0.241018 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032537
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= 0.343391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278419 7.576179
2 0.343394 9.344217
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 -106.875708123321687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2166 %
Double Excitation Contribution (+/-): 0.7771 % / 2.0063 %
||T1||/||T2|| : 5.9099
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 | | 0.834958 |
| 1 2 | 2 1 | 32 | | 0.358075 |
| 1 2 | 3 1 | 33 | | -0.258358 |
| 1 2 | 4 1 | 34 | | 0.244643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034668 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039904 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034571 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0569 %
Double Excitation Contribution (+/-): 0.9407 % / 2.0024 %
||T1||/||T2|| : 5.7426
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 | | 0.812799 |
| 2 1 | 2 2 | 17 | | -0.494985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036098 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034311
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278408 7.575879
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.940693358036199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2781 %
Double Excitation Contribution (+/-): 0.7558 % / 1.9661 %
||T1||/||T2|| : 5.9782
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 | | 0.835211 |
| 1 2 | 2 1 | 32 | | 0.358235 |
| 1 2 | 3 1 | 33 | | -0.258364 |
| 1 2 | 4 1 | 34 | | 0.244752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034099 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039409 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034199 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032996
*******************************************************************************
--------------------------
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= 0.363257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805606191 7.6344428000
2 0.3451999690 9.3933689859
3 0.3633160292 9.8863320608
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.938541182056781
@@ 3 2 -106.873901832130585
@@ 3 3 -106.855785771916914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9013 %
Double Excitation Contribution : 8.0987 %
||T1||/||T2|| : 3.3686
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 | | 0.824327 |
| 1 3 | 2 1 | 38 | | 0.333081 |
| 1 3 | 3 1 | 39 | | -0.258968 |
| 1 3 | 4 1 | 40 | | 0.219720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
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 | | 0.803483 |
| 3 1 | 2 2 | 17 | | -0.471649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4397 %
Double Excitation Contribution : 7.5603 %
||T1||/||T2|| : 3.4967
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 | | -0.274235 |
| 1 3 | 2 1 | 38 | | 0.788047 |
| 1 3 | 3 1 | 39 | | 0.362370 |
| 1 3 | 4 1 | 40 | | 0.205797 |
| 1 3 | 6 1 | 42 | | -0.212857 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054992
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= 0.363316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280561 7.634445
2 0.345200 9.393372
3 0.363316 9.886335
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 -106.855785654862643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9013 %
Double Excitation Contribution : 8.0987 %
||T1||/||T2|| : 3.3686
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 | | 0.824327 |
| 1 3 | 2 1 | 38 | | 0.333081 |
| 1 3 | 3 1 | 39 | | -0.258968 |
| 1 3 | 4 1 | 40 | | 0.219720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
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 | | 0.803483 |
| 3 1 | 2 2 | 17 | | -0.471649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4397 %
Double Excitation Contribution : 7.5603 %
||T1||/||T2|| : 3.4967
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 | | -0.274235 |
| 1 3 | 2 1 | 38 | | 0.788047 |
| 1 3 | 3 1 | 39 | | 0.362370 |
| 1 3 | 4 1 | 40 | | 0.205797 |
| 1 3 | 6 1 | 42 | | -0.212857 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054992
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= 0.345200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280569 7.634677
2 0.345215 9.393777
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.873886850349308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9468 %
Double Excitation Contribution : 8.0532 %
||T1||/||T2|| : 3.3790
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 | | 0.824537 |
| 1 3 | 2 1 | 38 | | 0.333158 |
| 1 3 | 3 1 | 39 | | -0.259047 |
| 1 3 | 4 1 | 40 | | 0.219750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064079 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069610 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060788 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072794 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080708 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071008 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0493 %
Double Excitation Contribution : 7.9507 %
||T1||/||T2|| : 3.4026
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 | | 0.803743 |
| 3 1 | 2 2 | 17 | | -0.471718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062401 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.071698 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057479 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064254 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072910 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058570 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191885
Printed all double excitations greater than 0.056394
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280598 7.635471
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.938503379644530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0996 %
Double Excitation Contribution : 7.9004 %
||T1||/||T2|| : 3.4143
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 | | 0.825263 |
| 1 3 | 2 1 | 38 | | 0.333425 |
| 1 3 | 3 1 | 39 | | -0.259199 |
| 1 3 | 4 1 | 40 | | 0.219882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062823 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.068544 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.059999 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071712 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.079765 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.070318 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
*******************************************************************************
--------------------------
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= 0.359919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784251004 7.5763323794
2 0.3433865499 9.3440233415
3 0.3604041982 9.8070971090
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.940676700785062
@@ 3 2 -106.875715251251208
@@ 3 3 -106.858697602902851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
||T1||/||T2|| : 5.8919
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 | | 0.834883 |
| 1 3 | 2 1 | 38 | | 0.358033 |
| 1 3 | 3 1 | 39 | | -0.258328 |
| 1 3 | 4 1 | 40 | | 0.244656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0383 %
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
||T1||/||T2|| : 5.7240
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 | | 0.812687 |
| 3 1 | 2 2 | 17 | | -0.494963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3534 %
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
||T1||/||T2|| : 6.0650
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 | | -0.312318 |
| 1 3 | 2 1 | 38 | | 0.782974 |
| 1 3 | 3 1 | 39 | | 0.371037 |
| 1 3 | 4 1 | 40 | | 0.229061 |
| 1 3 | 6 1 | 42 | | -0.241018 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032537
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= 0.360404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278430 7.576458
2 0.343391 9.344158
3 0.360409 9.807214
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 -106.858693293159789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
||T1||/||T2|| : 5.8919
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 | | 0.834882 |
| 1 3 | 2 1 | 38 | | 0.358035 |
| 1 3 | 3 1 | 39 | | -0.258327 |
| 1 3 | 4 1 | 40 | | 0.244657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0383 %
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
||T1||/||T2|| : 5.7240
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 | | 0.812687 |
| 3 1 | 2 2 | 17 | | -0.494963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3534 %
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
||T1||/||T2|| : 6.0650
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 | | -0.312321 |
| 1 3 | 2 1 | 38 | | 0.782973 |
| 1 3 | 3 1 | 39 | | 0.371037 |
| 1 3 | 4 1 | 40 | | 0.229060 |
| 1 3 | 6 1 | 42 | | -0.241018 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032537
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= 0.343391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278419 7.576179
2 0.343394 9.344217
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 -106.875708123321687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2166 %
Double Excitation Contribution (+/-): 0.7771 % / 2.0063 %
||T1||/||T2|| : 5.9099
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 | | 0.834958 |
| 1 3 | 2 1 | 38 | | 0.358075 |
| 1 3 | 3 1 | 39 | | -0.258358 |
| 1 3 | 4 1 | 40 | | 0.244643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035247 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034668 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039904 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0569 %
Double Excitation Contribution (+/-): 0.9407 % / 2.0024 %
||T1||/||T2|| : 5.7426
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 | | 0.812799 |
| 3 1 | 2 2 | 17 | | -0.494985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036194 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034311
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278408 7.575879
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.940693358036199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2781 %
Double Excitation Contribution (+/-): 0.7558 % / 1.9661 %
||T1||/||T2|| : 5.9782
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 | | 0.835211 |
| 1 3 | 2 1 | 38 | | 0.358235 |
| 1 3 | 3 1 | 39 | | -0.258364 |
| 1 3 | 4 1 | 40 | | 0.244752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.034699 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034099 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039409 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032996
*******************************************************************************
--------------------------
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= 0.428712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471261393 9.4457827455
2 0.3485673701 9.4850006296
3 0.4284391319 11.6584218281
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.871975661849120
@@ 4 2 -106.870534431082959
@@ 4 3 -106.790662669260570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2382 %
Double Excitation Contribution : 7.7618 %
||T1||/||T2|| : 3.4473
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 | | 0.570520 |
| 2 3 | 2 1 | 29 | | -0.331929 |
| 3 2 | 1 1 | 13 | | 0.570520 |
| 3 2 | 2 1 | 14 | | -0.331929 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4460 %
Double Excitation Contribution : 7.5540 %
||T1||/||T2|| : 3.4983
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 | | 0.572834 |
| 2 3 | 2 1 | 29 | | -0.329942 |
| 3 2 | 1 1 | 13 | | -0.572836 |
| 3 2 | 2 1 | 14 | | 0.329943 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.192298
Printed all double excitations greater than 0.054969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2768 %
Double Excitation Contribution : 7.7232 %
||T1||/||T2|| : 3.4566
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 | | 0.352593 |
| 2 3 | 2 1 | 29 | | 0.554422 |
| 3 2 | 1 1 | 13 | | 0.352555 |
| 3 2 | 2 1 | 14 | | 0.554362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014141 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045410 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011620 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025188 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029136 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.011116
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= 0.428439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347126 9.445774
2 0.348567 9.484991
3 0.428439 11.658409
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.790663130411659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2382 %
Double Excitation Contribution : 7.7618 %
||T1||/||T2|| : 3.4473
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 | | 0.570521 |
| 2 3 | 2 1 | 29 | | -0.331929 |
| 3 2 | 1 1 | 13 | | 0.570521 |
| 3 2 | 2 1 | 14 | | -0.331929 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4460 %
Double Excitation Contribution : 7.5540 %
||T1||/||T2|| : 3.4983
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 | | 0.572834 |
| 2 3 | 2 1 | 29 | | -0.329942 |
| 3 2 | 1 1 | 13 | | -0.572836 |
| 3 2 | 2 1 | 14 | | 0.329943 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.192298
Printed all double excitations greater than 0.054969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2768 %
Double Excitation Contribution : 7.7232 %
||T1||/||T2|| : 3.4566
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 | | 0.352592 |
| 2 3 | 2 1 | 29 | | 0.554423 |
| 3 2 | 1 1 | 13 | | 0.352554 |
| 3 2 | 2 1 | 14 | | 0.554363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014140 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045411 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011619 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025187 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029135 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.011116
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= 0.348567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347124 9.445711
2 0.348555 9.484662
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.870546889789296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4051 %
Double Excitation Contribution : 7.5949 %
||T1||/||T2|| : 3.4881
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 | | 0.571171 |
| 2 3 | 2 1 | 29 | | -0.332082 |
| 3 2 | 1 1 | 13 | | 0.571171 |
| 3 2 | 2 1 | 14 | | -0.332082 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055316 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192255
Printed all double excitations greater than 0.055118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6168 %
Double Excitation Contribution : 7.3832 %
||T1||/||T2|| : 3.5418
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 | | 0.573501 |
| 2 3 | 2 1 | 29 | | -0.330079 |
| 3 2 | 1 1 | 13 | | -0.573501 |
| 3 2 | 2 1 | 14 | | 0.330079 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055011 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054344
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347127 9.445794
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.871975232177618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4087 %
Double Excitation Contribution : 7.5913 %
||T1||/||T2|| : 3.4890
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 | | 0.571168 |
| 2 3 | 2 1 | 29 | | -0.332100 |
| 3 2 | 1 1 | 13 | | 0.571168 |
| 3 2 | 2 1 | 14 | | -0.332100 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055299 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055105
*******************************************************************************
--------------------------
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= 0.426714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441636695 9.3651698420
2 0.3482156448 9.4754296997
3 0.4267764815 11.6131788109
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.874938131631509
@@ 4 2 -106.870886156297018
@@ 4 3 -106.792325319600266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5212 %
Double Excitation Contribution (+/-): 0.5911 % / 1.8877 %
||T1||/||T2|| : 6.2724
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 | | 0.573454 |
| 2 3 | 2 1 | 29 | | -0.352037 |
| 3 2 | 1 1 | 13 | | 0.573454 |
| 3 2 | 2 1 | 14 | | -0.352037 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008227 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008227 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.006298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3979 %
Double Excitation Contribution (+/-): 0.6264 % / 1.9757 %
||T1||/||T2|| : 6.1180
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 | | 0.586789 |
| 2 3 | 2 1 | 29 | | -0.339716 |
| 3 2 | 1 1 | 13 | | -0.586789 |
| 3 2 | 2 1 | 14 | | 0.339716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2871 %
Double Excitation Contribution (+/-): 0.7440 % / 1.9690 %
||T1||/||T2|| : 5.9884
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 | | 0.380195 |
| 2 3 | 2 1 | 29 | | 0.554032 |
| 3 2 | 1 1 | 13 | | 0.380199 |
| 3 2 | 2 1 | 14 | | 0.554038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007403 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.006588
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= 0.426776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344164 9.365184
2 0.348216 9.475444
3 0.426777 11.613194
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 -106.792324754199441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5212 %
Double Excitation Contribution (+/-): 0.5911 % / 1.8877 %
||T1||/||T2|| : 6.2724
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 | | 0.573453 |
| 2 3 | 2 1 | 29 | | -0.352038 |
| 3 2 | 1 1 | 13 | | 0.573453 |
| 3 2 | 2 1 | 14 | | -0.352038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008228 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008228 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.006298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3979 %
Double Excitation Contribution (+/-): 0.6264 % / 1.9757 %
||T1||/||T2|| : 6.1180
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 | | 0.586789 |
| 2 3 | 2 1 | 29 | | -0.339716 |
| 3 2 | 1 1 | 13 | | -0.586789 |
| 3 2 | 2 1 | 14 | | 0.339716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2871 %
Double Excitation Contribution (+/-): 0.7440 % / 1.9690 %
||T1||/||T2|| : 5.9884
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 | | 0.380195 |
| 2 3 | 2 1 | 29 | | 0.554031 |
| 3 2 | 1 1 | 13 | | 0.380200 |
| 3 2 | 2 1 | 14 | | 0.554038 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007402 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.006588
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= 0.348216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344115 9.363853
2 0.348196 9.474897
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.870905727213369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5814 %
Double Excitation Contribution (+/-): 0.5754 % / 1.8433 %
||T1||/||T2|| : 6.3519
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 | | 0.573709 |
| 2 3 | 2 1 | 29 | | -0.352059 |
| 3 2 | 1 1 | 13 | | 0.573709 |
| 3 2 | 2 1 | 14 | | -0.352059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007007 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007007 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007644 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007644 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010793 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015504 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020667 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012745 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015315 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013924 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010003 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011681 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006503 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006856 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015815 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017594 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011333 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012358 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009117 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010189 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006476 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007902 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007618 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009123 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008823 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010239 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012260 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020524 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019858 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023986 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015648 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019306 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007982 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009148 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010344 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012401 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013569 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016243 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008050 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009039 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006815 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007695 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006587 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006667 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011614 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008854 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012879 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008099 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012191 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006968 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008306 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007403 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008894 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007044 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007167 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009068 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007044 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007167 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009068 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014304 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023075 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027424 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022546 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007624 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013344 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006503 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006856 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015815 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017594 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011333 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012358 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009117 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010189 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006476 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007902 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007618 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009123 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023075 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027424 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022546 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010793 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015504 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020667 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008050 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009039 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006815 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007695 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006587 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007624 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013344 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015315 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013924 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010003 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011681 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008823 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010239 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012745 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006667 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020524 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023986 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019306 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009148 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012401 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016243 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014304 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012260 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011614 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012879 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012191 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008306 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008894 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019858 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008854 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015648 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008099 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007982 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010344 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006968 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013569 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.006221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4604 %
Double Excitation Contribution (+/-): 0.6093 % / 1.9303 %
||T1||/||T2|| : 6.1948
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 | | 0.587088 |
| 2 3 | 2 1 | 29 | | -0.339688 |
| 3 2 | 1 1 | 13 | | -0.587088 |
| 3 2 | 2 1 | 14 | | 0.339688 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007197 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007197 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007745 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007745 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007745 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007745 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011106 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015952 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021225 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013171 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015378 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013879 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009820 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011361 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006684 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007032 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016235 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018069 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011620 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012656 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009320 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010423 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006649 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008113 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007811 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009346 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009016 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010463 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013067 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021161 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020905 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.024684 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016454 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019814 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008445 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009370 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010852 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012662 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014148 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016575 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007742 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008734 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006615 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007448 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006423 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011454 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009002 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012527 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008317 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011951 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007177 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008021 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007413 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008446 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007227 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007354 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009284 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007227 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007354 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009284 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015513 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024239 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028436 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023342 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009085 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013981 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006684 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007032 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016235 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018069 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011620 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012656 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009320 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010423 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006649 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008113 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007811 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009346 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024239 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028436 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023342 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011106 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015952 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021225 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007742 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008734 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006615 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007448 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009085 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013981 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015378 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013879 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009820 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011361 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009016 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010463 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013171 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006423 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021161 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024684 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019814 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009370 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012662 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016575 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015513 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013067 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011454 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012527 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011951 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008021 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008446 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020905 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009002 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016454 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008317 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008445 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010852 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007177 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014148 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.006374
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344128 9.364194
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.874973985123503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5846 %
Double Excitation Contribution (+/-): 0.5745 % / 1.8409 %
||T1||/||T2|| : 6.3562
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 | | 0.573703 |
| 2 3 | 2 1 | 29 | | -0.352080 |
| 3 2 | 1 1 | 13 | | 0.573703 |
| 3 2 | 2 1 | 14 | | -0.352080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007006 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007006 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007643 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007643 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010790 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015501 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020661 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012729 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015308 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013917 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010001 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011677 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006494 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006845 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015798 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017573 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011322 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012346 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009111 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010182 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006474 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007900 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007614 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009118 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008819 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010234 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012245 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020500 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019836 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023961 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015636 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019293 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007978 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009145 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010341 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012398 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013564 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016238 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008045 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009032 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006809 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007690 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006583 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006664 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011603 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008845 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012870 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008090 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012182 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006965 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008304 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007399 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008891 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007039 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007163 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009063 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007039 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007163 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009063 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014283 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023052 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027402 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022533 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007614 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013334 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006494 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006845 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015798 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017573 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011322 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012346 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009111 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010182 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006474 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007900 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007614 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009118 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023052 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027402 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022533 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010790 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015501 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020661 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008045 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009032 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006809 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007690 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006583 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007614 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013334 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015308 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013917 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010001 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011677 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008819 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010234 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012729 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006664 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020500 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023961 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019293 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009145 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012398 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016238 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014283 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012245 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011603 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012870 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012182 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008304 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008891 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019836 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008845 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015636 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008090 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007978 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010341 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006965 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013564 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006217
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9376722459
Total MP2 energy: -107.2127634491
Total CC2 energy: -107.2162497463
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2411455 | 6.56190 | 52925.308 | 92.57 |
| ^1A1 | 2 | 0.3197675 | 8.70132 | 70180.858 | 93.14 |
| ^1A1 | 3 | 0.3225589 | 8.77727 | 70793.486 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2403988 | 6.54159 | 52761.448 | 97.01 |
| ^3A1 | 2 | 0.3134483 | 8.52936 | 68793.946 | 97.70 |
| ^3A1 | 3 | 0.3178609 | 8.64944 | 69762.408 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 |
| ^1B1 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 |
| ^1B1 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 |
| ^3B1 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 |
| ^3B1 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 |
| ^1B2 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 |
| ^1B2 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 |
| ^3B2 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 |
| ^3B2 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3197674 | 8.70131 | 70180.823 | 92.81 |
| ^1A2 | 2 | 0.3210113 | 8.73516 | 70453.846 | 93.04 |
| ^1A2 | 3 | 0.3974182 | 10.81430 | 87223.205 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3178628 | 8.64949 | 69762.819 | 97.55 |
| ^3A2 | 2 | 0.3206902 | 8.72642 | 70383.362 | 97.42 |
| ^3A2 | 3 | 0.3958824 | 10.77251 | 86886.140 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9751042962
2 ^1A1 -106.8964822282
3 ^1A1 -106.8936908891
1 ^3A1 -106.9758509002
2 ^3A1 -106.9028014629
3 ^3A1 -106.8983888252
1 ^1B1 -106.9642953361
2 ^1B1 -106.9058715688
3 ^1B1 -106.8828075288
1 ^3B1 -106.9651867778
2 ^3B1 -106.9070056495
3 ^3B1 -106.8850725988
1 ^1B2 -106.9642953361
2 ^1B2 -106.9058715688
3 ^1B2 -106.8828075288
1 ^3B2 -106.9651867778
2 ^3B2 -106.9070056495
3 ^3B2 -106.8850725988
1 ^1A2 -106.8964823868
2 ^1A2 -106.8952384013
3 ^1A2 -106.8188315790
1 ^3A2 -106.8983869533
2 ^3A2 -106.8955595476
3 ^3A2 -106.8203673586
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2162497463
Total CCSD energy: -107.2109911764
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2798260 | 7.61445 | 61414.716 | 95.46 |
| ^1A1 | 2 | 0.3470663 | 9.44415 | 76172.238 | 95.46 |
| ^1A1 | 3 | 0.3603799 | 9.80643 | 79094.235 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2780949 | 7.56735 | 61034.782 | 98.37 |
| ^3A1 | 2 | 0.3365951 | 9.15922 | 73874.094 | 98.69 |
| ^3A1 | 3 | 0.3433273 | 9.34241 | 75351.641 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 |
| ^1B1 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 |
| ^1B1 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 |
| ^3B1 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 |
| ^3B1 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 |
| ^1B2 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 |
| ^1B2 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 |
| ^3B2 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 |
| ^3B2 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3470636 | 9.44408 | 76171.657 | 95.29 |
| ^1A2 | 2 | 0.3484358 | 9.48142 | 76472.809 | 95.53 |
| ^1A2 | 3 | 0.4287118 | 11.66584 | 94091.367 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3433254 | 9.34236 | 75351.224 | 98.59 |
| ^3A2 | 2 | 0.3479025 | 9.46691 | 76355.782 | 98.51 |
| ^3A2 | 3 | 0.4267140 | 11.61148 | 93652.892 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9311651372
2 ^1A1 -106.8639249178
3 ^1A1 -106.8506113203
1 ^3A1 -106.9328962445
2 ^3A1 -106.8743960358
3 ^3A1 -106.8676638363
1 ^1B1 -106.9292519702
2 ^1B1 -106.8638083430
3 ^1B1 -106.8477340824
1 ^3B1 -106.9324033724
2 ^3B1 -106.8661376877
3 ^3B1 -106.8510716867
1 ^1B2 -106.9292519702
2 ^1B2 -106.8638083430
3 ^1B2 -106.8477340824
1 ^3B2 -106.9324033724
2 ^3B2 -106.8661376877
3 ^3B2 -106.8510716867
1 ^1A2 -106.8639275688
2 ^1A2 -106.8625554171
3 ^1A2 -106.7822793589
1 ^3A2 -106.8676657341
2 ^3A2 -106.8630886317
3 ^3A2 -106.7842771980
Total SCF energy: -106.9376722459
Total RSTAR energy: -107.2109911764
Total CC3 energy: -107.2191018011
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2765523 | 7.52537 | 60696.221 | 91.75 |
| ^1A1 | 2 | 0.3471247 | 9.44574 | 76185.061 | 92.75 |
| ^1A1 | 3 | 0.3585912 | 9.75776 | 78701.676 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2751927 | 7.48837 | 60397.818 | 96.72 |
| ^3A1 | 2 | 0.3383036 | 9.20571 | 74249.060 | 97.77 |
| ^3A1 | 3 | 0.3441293 | 9.36423 | 75527.648 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 |
| ^1B1 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 |
| ^1B1 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 |
| ^3B1 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 |
| ^3B1 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 |
| ^1B2 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 |
| ^1B2 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 |
| ^3B2 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 |
| ^3B2 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3471266 | 9.44579 | 76185.475 | 92.41 |
| ^1A2 | 2 | 0.3485549 | 9.48466 | 76498.960 | 92.62 |
| ^1A2 | 3 | 0.4284387 | 11.65841 | 94031.418 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3441278 | 9.36419 | 75527.325 | 97.58 |
| ^3A2 | 2 | 0.3481961 | 9.47490 | 76420.204 | 97.46 |
| ^3A2 | 3 | 0.4267770 | 11.61319 | 93666.734 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9425494665
2 ^1A1 -106.8719771184
3 ^1A1 -106.8605105748
1 ^3A1 -106.9439090915
2 ^3A1 -106.8807981862
3 ^3A1 -106.8749725146
1 ^1B1 -106.9385033796
2 ^1B1 -106.8738868503
3 ^1B1 -106.8557856549
1 ^3B1 -106.9406933580
2 ^3B1 -106.8757081233
3 ^3B1 -106.8586932932
1 ^1B2 -106.9385033796
2 ^1B2 -106.8738868503
3 ^1B2 -106.8557856549
1 ^3B2 -106.9406933580
2 ^3B2 -106.8757081233
3 ^3B2 -106.8586932932
1 ^1A2 -106.8719752322
2 ^1A2 -106.8705468898
3 ^1A2 -106.7906631304
1 ^3A2 -106.8749739851
2 ^3A2 -106.8709057272
3 ^3A2 -106.7923247542
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5814.113 710.317
Date and time (Linux) : Wed Oct 9 17:24:45 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 36 minutes 56 seconds
Total wall time used in DALTON: 11 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 17:24:45 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink