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BSE-PES/Data/diatomics/N2/TZ/n2_n2-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:33:02 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.05000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:02 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 )
@ 1 -108.649643407 2.86D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008884
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.967418554 5.57D-01 -3.18D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997611
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.979963579 1.09D-01 -1.25D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003531
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.980887878 2.32D-02 -9.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002853
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.980939679 3.41D-03 -5.18D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003037
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.980940910 2.94D-04 -1.23D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003022
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.980940915 2.36D-05 -5.94D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003025
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.980940916 3.19D-06 -5.01D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003025
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.980940916 4.83D-07 -1.08D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.980940915540 4.83D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.68767540 -1.46080606 -0.63184505 0.40084450 0.54216936
1.04824916 1.59719308 2.02882986 2.98993710 3.82320770
4.51768258 4.76842237 5.67126341 7.10980043 8.71338182
11.59045262
2 B3u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
3.97149993 5.38392054 5.48400753
3 B2u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
3.97149993 5.38392054 5.48400753
4 B1g 1.04824916 3.82320770 4.76842237
5 B1u -15.68440285 -0.78267084 0.41282392 0.72674530 1.04225365
1.50681863 1.86024779 2.25249830 4.53440790 4.90286040
4.92926129 5.27894179 6.28466603 10.68157868 12.10605390
20.82937910
6 B2g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
4.84168229 6.12319584 6.80579712
7 B3g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
4.84168229 6.12319584 6.80579712
8 Au 1.50681863 4.90286040 5.27894179
E(LUMO) : 0.15370713 au (symmetry 7)
- E(HOMO) : -0.60715479 au (symmetry 2)
------------------------------------------
gap : 0.76086192 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.980940915540
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.314274248873
@ Final gradient norm: 0.000000482884
Date and time (Linux) : Wed Oct 9 08:33:02 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 -0.0254 0.0111 0.0344 0.0464 -0.0000 -0.2475
2 N :s -0.0088 0.6001 0.2673 -0.1767 0.1310 -0.0000 -1.3401
3 N :s 0.0039 -0.0018 -0.0146 -0.5534 0.0424 0.0000 0.8148
4 N :s 0.0001 -0.1257 0.1928 2.1813 0.1053 0.0000 -1.3490
5 N :pz -0.0054 -0.3457 0.7021 -0.1480 -0.0580 -0.0000 0.2726
6 N :pz 0.0039 0.0637 -0.0596 -0.0681 -0.8673 0.0000 -0.8411
7 N :pz 0.0018 0.0950 -0.0867 -0.0838 1.3356 -0.0000 0.7949
8 N :dxx 0.0006 -0.0035 0.0026 -0.0588 -0.0083 0.0038 0.1037
9 N :dyy 0.0006 -0.0035 0.0026 -0.0588 -0.0083 -0.0038 0.1037
10 N :dzz 0.0010 0.0134 -0.0131 -0.0712 0.0336 0.0000 0.1184
11 N :dxx 0.0015 -0.0063 -0.0048 -0.4111 0.0458 -0.3049 0.8553
12 N :dyy 0.0015 -0.0063 -0.0048 -0.4111 0.0458 0.3049 0.8553
13 N :dzz 0.0011 0.0086 -0.0179 -0.4452 -0.0220 -0.0000 0.1995
14 N :fxxz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 0.0026 0.0367
15 N :fyyz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 -0.0026 0.0367
16 N :fzzz -0.0001 -0.0042 0.0028 0.0062 0.0651 -0.0000 0.0606
Orbital 8 9 10 11 12 13
1 N :s 0.5382 -0.2130 -0.0000 -0.2734 -0.0000 0.3428
2 N :s 2.4533 -0.8893 -0.0000 -1.0681 -0.0000 1.0993
3 N :s -0.3935 -0.1319 0.0000 0.5864 0.0000 -0.5297
4 N :s -0.0359 0.6295 0.0000 -0.2138 -0.0000 -0.0372
5 N :pz 1.0278 2.4314 0.0000 0.5127 0.0000 0.1269
6 N :pz -1.8234 -3.7953 0.0000 -1.1335 -0.0000 -4.0377
7 N :pz 0.4564 -0.4986 -0.0000 0.3512 -0.0000 0.5449
8 N :dxx -0.0711 0.0152 0.0804 -0.1271 -0.4036 -0.0782
9 N :dyy -0.0711 0.0152 -0.0804 -0.1271 0.4036 -0.0782
10 N :dzz -0.0419 0.0130 0.0000 0.5703 0.0000 0.0138
11 N :dxx -0.2334 -0.1431 -0.0898 0.4364 0.1709 -0.1527
12 N :dyy -0.2334 -0.1431 0.0898 0.4364 -0.1709 -0.1527
13 N :dzz -0.9050 0.3524 -0.0000 -0.1646 0.0000 -0.1653
14 N :fxxz 0.1050 0.1829 -0.3018 0.1098 -0.0696 0.5747
15 N :fyyz 0.1050 0.1829 0.3018 0.1098 0.0696 0.5747
16 N :fzzz 0.1307 0.3466 -0.0000 0.1115 -0.0000 0.6746
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
2 N :px -0.0193 -1.0385 0.4774 4.7430 0.0000 0.1716 -1.8645
3 N :px -0.0293 0.8201 -0.1593 0.4191 -0.0000 0.1839 0.2076
4 N :dxz -0.0192 0.0138 0.0046 0.0294 0.0000 -0.5094 0.6558
5 N :dxz -0.0385 0.0580 0.6434 0.0560 -0.0000 0.3151 -0.3781
6 N :fxxx 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
7 N :fxyy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
8 N :fxzz 0.0063 0.0707 -0.0160 -0.3718 -0.0000 0.2698 0.5481
Orbital 8
1 N :px -0.9062
2 N :px 4.3707
3 N :px -0.1401
4 N :dxz 0.2188
5 N :dxz -0.1168
6 N :fxxx -0.6868
7 N :fxyy -0.6868
8 N :fxzz -0.3953
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
2 N :py -0.0193 -1.0385 0.4774 4.7430 -0.0000 0.1716 -1.8645
3 N :py -0.0293 0.8201 -0.1593 0.4191 0.0000 0.1839 0.2076
4 N :dyz -0.0192 0.0138 0.0046 0.0294 -0.0000 -0.5094 0.6558
5 N :dyz -0.0385 0.0580 0.6434 0.0560 0.0000 0.3151 -0.3781
6 N :fxxy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
7 N :fyyy 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
8 N :fyzz 0.0063 0.0707 -0.0160 -0.3718 0.0000 0.2698 0.5481
Orbital 8
1 N :py -0.9062
2 N :py 4.3707
3 N :py -0.1401
4 N :dyz 0.2188
5 N :dyz -0.1168
6 N :fxxy -0.6868
7 N :fyyy -0.6868
8 N :fyzz -0.3953
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0075 -0.1609 0.8072
2 N :dxy 0.6099 0.1797 -0.3418
3 N :fxyz -0.0052 0.6035 0.1391
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 0.0023 -0.0404 -0.0058 0.0285 0.0000 0.0952
2 N :s -0.0106 0.6518 -0.4493 -0.0773 -0.3663 0.0000 0.7666
3 N :s 0.0035 0.0077 -0.1661 -0.9284 -0.3528 0.0000 -1.4470
4 N :s -0.0022 0.0259 -4.2586 13.4444 9.0207 0.0000 4.7009
5 N :pz -0.0045 0.3229 0.0119 -0.2730 0.7232 0.0000 0.8092
6 N :pz 0.0062 -0.0264 0.1263 -0.6769 -0.5064 -0.0000 0.7132
7 N :pz 0.0025 -0.0264 2.9786 -4.3856 -3.8961 -0.0000 -0.8099
8 N :dxx 0.0006 0.0022 -0.0240 -0.0909 -0.0443 0.0101 -0.1595
9 N :dyy 0.0006 0.0022 -0.0240 -0.0909 -0.0443 -0.0101 -0.1595
10 N :dzz 0.0012 -0.0011 -0.0111 -0.0664 0.0097 -0.0000 -0.1317
11 N :dxx 0.0014 0.0062 -0.0644 -0.7616 -0.4492 -0.4475 -1.0212
12 N :dyy 0.0014 0.0062 -0.0644 -0.7616 -0.4492 0.4475 -1.0212
13 N :dzz 0.0010 0.0000 -0.3059 -0.4739 0.2722 0.0000 -1.6013
14 N :fxxz -0.0002 0.0012 0.0112 0.0308 0.0087 0.0019 0.0301
15 N :fyyz -0.0002 0.0012 0.0112 0.0308 0.0087 -0.0019 0.0301
16 N :fzzz -0.0004 0.0012 0.0253 -0.0175 -0.0481 0.0000 0.0372
Orbital 8 9 10 11 12
1 N :s 0.3918 -0.0298 0.0000 -0.0198 -0.0000
2 N :s 2.0224 0.2232 0.0000 -0.0290 0.0000
3 N :s -0.5606 1.4031 0.0000 -0.0851 0.0000
4 N :s 8.3757 0.7828 0.0000 1.8613 0.0000
5 N :pz -1.0642 1.3628 0.0000 -1.5253 0.0000
6 N :pz -0.1192 -2.9340 -0.0000 1.6863 -0.0000
7 N :pz -2.9258 -1.5154 -0.0000 -0.1443 -0.0000
8 N :dxx -0.0568 0.2265 0.4195 0.0706 0.0366
9 N :dyy -0.0568 0.2265 -0.4195 0.0706 -0.0366
10 N :dzz -0.0762 0.1279 -0.0000 0.0068 0.0000
11 N :dxx -0.9179 0.3428 -0.2781 -0.3004 0.1402
12 N :dyy -0.9179 0.3428 0.2781 -0.3004 -0.1402
13 N :dzz 0.2068 1.5969 0.0000 -0.0642 0.0000
14 N :fxxz -0.0596 -0.0862 0.0500 0.2377 -0.4634
15 N :fyyz -0.0596 -0.0862 -0.0500 0.2377 0.4634
16 N :fzzz -0.0639 -0.2883 0.0000 -0.3018 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6717 0.2993 -0.6386 -3.2435 -0.0000 -0.3580 -1.9564
2 N :px -0.1262 0.9589 0.0610 5.3962 0.0000 0.1315 7.3248
3 N :px 0.4988 -1.7083 -0.8473 0.4147 0.0000 0.7892 -0.0571
4 N :dxz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
5 N :dxz -0.0009 0.2027 1.6677 -0.6865 -0.0000 -1.3903 -0.8665
6 N :fxxx 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
7 N :fxyy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
8 N :fxzz 0.0107 -0.0900 -0.1159 -0.4028 -0.0000 0.5705 -0.7068
Orbital 8
1 N :px 0.9772
2 N :px -2.6417
3 N :px -0.4448
4 N :dxz 0.6533
5 N :dxz 1.2052
6 N :fxxx 0.2776
7 N :fxyy 0.2776
8 N :fxzz -0.6882
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6717 0.2993 -0.6386 -3.2435 0.0000 -0.3580 -1.9564
2 N :py -0.1262 0.9589 0.0610 5.3962 -0.0000 0.1315 7.3248
3 N :py 0.4988 -1.7083 -0.8473 0.4147 -0.0000 0.7892 -0.0571
4 N :dyz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
5 N :dyz -0.0009 0.2027 1.6677 -0.6865 0.0000 -1.3903 -0.8665
6 N :fxxy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
7 N :fyyy 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
8 N :fyzz 0.0107 -0.0900 -0.1159 -0.4028 0.0000 0.5705 -0.7068
Orbital 8
1 N :py 0.9772
2 N :py -2.6417
3 N :py -0.4448
4 N :dyz 0.6533
5 N :dyz 1.2052
6 N :fxxy 0.2776
7 N :fyyy 0.2776
8 N :fyzz -0.6882
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0203 -0.8390 -0.0733
2 N :dxy 0.8950 0.5563 -0.2803
3 N :fxyz -0.0038 -0.1001 0.9267
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:33:02 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3917117898300688
Iter. 1: Coupled cluster CC2 energy : -109.3914221692523938
Iter. 2: Coupled cluster CC2 energy : -109.3980324730730587
Iter. 3: Coupled cluster CC2 energy : -109.3991415035884387
Iter. 4: Coupled cluster CC2 energy : -109.3990614644797290
Iter. 5: Coupled cluster CC2 energy : -109.3990613615772816
Iter. 6: Coupled cluster CC2 energy : -109.3990639949654451
Iter. 7: Coupled cluster CC2 energy : -109.3990638888732150
Iter. 8: Coupled cluster CC2 energy : -109.3990637949169837
Iter. 9: Coupled cluster CC2 energy : -109.3990637877270728
CC2 energy converged to within 0.10D-07 is -109.399063787727
Final 2-norm of the CC vector function: 3.87989963D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total MP2 energy: -109.3917117898
Total CC2 energy: -109.3990637877
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6692434714 18.2110412313
2 0.7881511636 21.4466841283
3 0.8095955970 22.0302168438
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.729820316289860
@@ 1 2 -108.610912624125106
@@ 1 3 -108.589468190759206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5595 %
Double Excitation Contribution : 5.4405 %
||T1||/||T2|| : 4.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.963278 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.102878 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.102878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194483
Printed all double excitations greater than 0.046650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3131 %
Double Excitation Contribution : 3.6869 %
||T1||/||T2|| : 5.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.738390 |
| 2 2 | 1 1 | 40 | | -0.369585 |
| 3 3 | 1 1 | 47 | | -0.369585 |
| 5 5 | 1 2 | 68 | | 0.373726 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.039946 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.062810 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.062810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3543 %
Double Excitation Contribution : 8.6457 %
||T1||/||T2|| : 3.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.483144 |
| 5 5 | 1 2 | 68 | | 0.808848 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.131767 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.131767 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082375 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191159
Printed all double excitations greater than 0.058807
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6248637623 17.0034079142
2 0.7478886308 20.3510848795
3 0.7817727615 21.2731189776
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.774200025448792
@@ 1 2 -108.651175156906973
@@ 1 3 -108.617291026244487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4036 %
Double Excitation Contribution (+/-): 0.5511 % / 1.0453 %
||T1||/||T2|| : 7.8513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.966755 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.034736 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.034736 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.046913 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.046913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.3365 % / 0.7298 %
||T1||/||T2|| : 9.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.709176 |
| 2 2 | 1 1 | 40 | | -0.221369 |
| 3 3 | 1 1 | 47 | | -0.221369 |
| 5 5 | 1 2 | 68 | | -0.597206 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.021399 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.021399 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.023493 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.023493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8687 %
Double Excitation Contribution (+/-): 0.4305 % / 0.7008 %
||T1||/||T2|| : 9.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.464360 |
| 2 2 | 1 1 | 40 | | 0.611382 |
| 3 3 | 1 1 | 47 | | 0.611382 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.022083 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.022083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021272
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5162511467 14.0479083030
2 0.7151373592 19.4598774452
3 0.7567988957 20.5935455217
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.882812640979864
@@ 2 2 -108.683926428485847
@@ 2 3 -108.642264891984851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5079 %
Double Excitation Contribution : 7.4921 %
||T1||/||T2|| : 3.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.947656 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.154304 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.123178 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.058378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192362
Printed all double excitations greater than 0.054743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9708 %
Double Excitation Contribution : 3.0292 %
||T1||/||T2|| : 5.6580
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 | 22 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070289 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050266 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.038795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7409 %
Double Excitation Contribution : 5.2591 %
||T1||/||T2|| : 4.2444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.968068 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.051276 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.052988 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094389 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209545857 11.4547569670
2 0.6880747122 18.7234653578
3 0.7501047241 20.4113878440
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.978109202006195
@@ 2 2 -108.710989075566658
@@ 2 3 -108.648959063670873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4235 %
Double Excitation Contribution (+/-): 0.4070 % / 1.1695 %
||T1||/||T2|| : 7.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040574 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.040462 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.054979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.2994 % / 0.6249 %
||T1||/||T2|| : 10.3534
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 | 22 | | 0.947726 |
| 2 1 | 1 3 | 15 | | 0.272932 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.020202 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023657 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.021200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.5043 % / 1.2392 %
||T1||/||T2|| : 7.5070
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 | 22 | | 0.271020 |
| 2 1 | 1 3 | 15 | | -0.948199 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.030938 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.033668 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.044173 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.045170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5162511467 14.0479083030
2 0.7151373592 19.4598774452
3 0.7567988957 20.5935455217
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.882812640979878
@@ 3 2 -108.683926428485847
@@ 3 3 -108.642264891984837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5079 %
Double Excitation Contribution : 7.4921 %
||T1||/||T2|| : 3.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.947656 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.058378 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.123178 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.154304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192362
Printed all double excitations greater than 0.054743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9708 %
Double Excitation Contribution : 3.0292 %
||T1||/||T2|| : 5.6580
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 | 25 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050266 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070289 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.038795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7409 %
Double Excitation Contribution : 5.2591 %
||T1||/||T2|| : 4.2444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.968068 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.051276 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.052988 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094132 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045866
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209545857 11.4547569670
2 0.6880747122 18.7234653578
3 0.7501047241 20.4113878440
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.978109202006195
@@ 3 2 -108.710989075566673
@@ 3 3 -108.648959063670858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4235 %
Double Excitation Contribution (+/-): 0.4070 % / 1.1695 %
||T1||/||T2|| : 7.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.054979 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040574 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.040462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.2994 % / 0.6249 %
||T1||/||T2|| : 10.3534
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 | 25 | | 0.947726 |
| 3 1 | 1 3 | 15 | | 0.272932 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023657 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.020202 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.021200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.5043 % / 1.2392 %
||T1||/||T2|| : 7.5070
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 | 25 | | 0.271020 |
| 3 1 | 1 3 | 15 | | -0.948199 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.030938 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.033668 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.045170 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.044173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8120127962 22.0959921820
2 0.8166836542 22.2230926938
3 1.2065654483 32.8323159889
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.587050991483594
@@ 4 2 -108.582380133477997
@@ 4 3 -108.192498339401041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5444 %
Double Excitation Contribution : 3.4556 %
||T1||/||T2|| : 5.2857
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 | 17 | | 0.693711 |
| 3 2 | 1 1 | 10 | | 0.693729 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.037679 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.045292 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.045290 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.037678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8331 %
Double Excitation Contribution : 3.1669 %
||T1||/||T2|| : 5.5296
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 | 17 | | -0.694778 |
| 3 2 | 1 1 | 10 | | 0.694801 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.037870 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040614 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.040612 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.037869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3242 %
Double Excitation Contribution : 5.6758 %
||T1||/||T2|| : 4.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.970839 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.105075 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.050254 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.050254 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.089657 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.089657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7995039387 21.7556088545
2 0.8172792448 22.2392995361
3 1.1995976107 32.6427114812
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.599559848985535
@@ 4 2 -108.581784542962268
@@ 4 3 -108.199466177061950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1165 %
Double Excitation Contribution (+/-): 0.1866 % / 0.6969 %
||T1||/||T2|| : 10.5920
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 | 17 | | 0.702714 |
| 3 2 | 1 1 | 10 | | 0.702715 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020250 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.020250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9909 %
Double Excitation Contribution (+/-): 0.1931 % / 0.8160 %
||T1||/||T2|| : 9.9045
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 | 17 | | -0.702499 |
| 3 2 | 1 1 | 10 | | 0.702500 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.023013 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.4590 % / 1.0633 %
||T1||/||T2|| : 8.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.989546 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.033680 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.033680 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.044451 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.044451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3947947623 10.7429119616
2 0.5810193695 15.8103412962
3 0.6822704200 18.5655225331
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.004269025405577
@@ 5 2 -108.818044418254146
@@ 5 3 -108.716793367748593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7843 %
Double Excitation Contribution : 2.2157 %
||T1||/||T2|| : 6.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.690044 |
| 7 3 | 1 1 | 51 | | 0.690044 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.033073 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033073 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033529 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.030303 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033529 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.030303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2867 %
Double Excitation Contribution : 2.7133 %
||T1||/||T2|| : 5.9879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.248602 |
| 6 2 | 1 1 | 43 | | 0.652407 |
| 7 3 | 1 1 | 51 | | 0.652407 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.033602 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5512 %
Double Excitation Contribution : 5.4488 %
||T1||/||T2|| : 4.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.965478 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.062183 |
| 1 1 5 1 | 4 4 1 3 | 62 30 | 2498 | 0.049289 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097799 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194475
Printed all double excitations greater than 0.046685
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2940757691 8.0022087402
2 0.3359108735 9.1405998384
3 0.6536621142 17.7870509338
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.104988018612545
@@ 5 2 -109.063152914253550
@@ 5 3 -108.745401673496630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.1561 % / 0.3327 %
||T1||/||T2|| : 14.2685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.686388 |
| 7 3 | 1 1 | 51 | | 0.686388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.002809 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003321 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.002830 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004350 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.002830 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004350 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.002809 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003321 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003595 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003595 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009951 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005149 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003894 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.002811 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003211 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004752 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003396 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.002932 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012021 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.004916 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003858 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004549 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003625 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004521 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003327 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003396 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.002811 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004549 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.002932 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003625 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004521 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.002939 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003159 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009951 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008652 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003398 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003211 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004602 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003105 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003059 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010620 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005149 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003123 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003894 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003194 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012021 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004916 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003858 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003327 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004752 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003749 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003923 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003749 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003923 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008910 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003228 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008910 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003228 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005459 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004270 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.002870 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002978 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003150 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003626 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002991 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004131 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005459 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003927 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003275 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005585 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003678 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005774 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003842 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006722 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008819 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007783 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002970 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003678 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003898 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008819 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.002926 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008910 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003228 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008910 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003228 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004270 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.002870 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002978 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003150 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003626 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002991 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004131 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005459 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005459 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008819 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003927 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003275 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005585 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007783 |
| 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | 0.002970 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008819 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003678 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003678 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005774 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003842 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006722 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003898 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.002926 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003396 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003396 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003159 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010620 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003123 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008652 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003398 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004602 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003105 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.002939 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003059 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1257 % / 0.3901 %
||T1||/||T2|| : 13.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.690284 |
| 7 3 | 1 1 | 51 | | -0.690284 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003464 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004614 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004614 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003464 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003454 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003454 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.003114 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012627 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003285 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003723 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003484 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010345 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003873 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005167 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004542 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003572 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003486 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012311 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005033 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003893 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.002926 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004278 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003947 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004606 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003471 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003612 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003291 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003694 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003572 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003484 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.002926 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004278 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003486 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003947 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004606 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003291 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009180 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003114 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010345 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003609 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003873 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005167 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003612 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003694 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006445 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012627 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004272 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003285 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003723 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012311 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.005033 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003893 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003471 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004542 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003831 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003831 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008912 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003242 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004288 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004443 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003009 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003084 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003181 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003687 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003026 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004165 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005186 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004079 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003237 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005723 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004755 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003699 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.002919 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003611 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003016 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006532 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.002946 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003957 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007249 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008486 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003800 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003843 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.002986 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004288 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008912 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003242 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004443 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003009 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003084 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003181 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003687 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003026 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004165 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005186 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003800 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003016 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004079 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.002919 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003237 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005723 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004755 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003699 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.008486 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003611 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.006532 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.002946 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003957 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007249 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003843 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.002986 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004563 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004563 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.003690 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004226 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004648 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004563 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004563 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.009180 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.006445 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004272 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003609 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.003690 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004226 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4315 %
Double Excitation Contribution (+/-): 0.5261 % / 1.0424 %
||T1||/||T2|| : 7.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045536 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045536 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.032156 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.032156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025048
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442062675 9.3663289936
2 0.7601590694 20.6849804971
3 0.8786303695 23.9087485632
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.054857520184683
@@ 6 2 -108.638904718365140
@@ 6 3 -108.520433418219554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2866 %
Double Excitation Contribution : 4.7134 %
||T1||/||T2|| : 4.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961384 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.051074 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113960 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4953 %
Double Excitation Contribution : 3.5047 %
||T1||/||T2|| : 5.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.974347 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.037642 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.049912 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.045449 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.054190 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.049613 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.057374 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9486 %
Double Excitation Contribution : 7.0514 %
||T1||/||T2|| : 3.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.955387 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.115563 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115324 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053109
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2972807954 8.0894219432
2 0.7413205900 20.1723593964
3 0.8663679076 23.5750700000
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.101782992277705
@@ 6 2 -108.657743197759146
@@ 6 3 -108.532695880160901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8112 %
Double Excitation Contribution (+/-): 0.3526 % / 0.8362 %
||T1||/||T2|| : 9.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976943 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033118 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044477 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.2930 % / 0.7354 %
||T1||/||T2|| : 9.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.967461 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.021665 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027504 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.023750 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.026315 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3002 %
Double Excitation Contribution (+/-): 0.4674 % / 1.2324 %
||T1||/||T2|| : 7.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.915471 |
| 6 1 | 2 3 | 18 | | -0.340852 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.039050 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.044593 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.032882 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.046395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198293
Printed all double excitations greater than 0.026075
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3442062675 9.3663289936
2 0.7601590694 20.6849804971
3 0.8786303695 23.9087485632
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.054857520184683
@@ 7 2 -108.638904718365140
@@ 7 3 -108.520433418219540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2866 %
Double Excitation Contribution : 4.7134 %
||T1||/||T2|| : 4.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961384 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.051074 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091701 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4953 %
Double Excitation Contribution : 3.5047 %
||T1||/||T2|| : 5.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.974347 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.045449 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.037642 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.049912 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.054622 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.049613 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.054190 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9486 %
Double Excitation Contribution : 7.0514 %
||T1||/||T2|| : 3.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.955387 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115324 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.115563 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053109
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2972807954 8.0894219432
2 0.7413205900 20.1723593964
3 0.8663679076 23.5750700000
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.101782992277720
@@ 7 2 -108.657743197759132
@@ 7 3 -108.532695880160887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8112 %
Double Excitation Contribution (+/-): 0.3526 % / 0.8362 %
||T1||/||T2|| : 9.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976943 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032986 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044477 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.2930 % / 0.7354 %
||T1||/||T2|| : 9.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.967461 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.021665 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.026315 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.023204 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.023750 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3002 %
Double Excitation Contribution (+/-): 0.4674 % / 1.2324 %
||T1||/||T2|| : 7.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.915471 |
| 7 1 | 2 3 | 18 | | -0.340852 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.032882 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.046395 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.039050 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.044593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198293
Printed all double excitations greater than 0.026075
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3740518513 10.1784686406
2 0.3947946155 10.7429079651
3 0.9765547409 26.5734062557
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.025011936409982
@@ 8 2 -109.004269172273837
@@ 8 3 -108.422509046863638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1407 %
Double Excitation Contribution : 1.8593 %
||T1||/||T2|| : 7.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689082 |
| 7 2 | 1 1 | 10 | | 0.689090 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006848 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006849 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.005477 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007030 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.005477 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007030 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.009383 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009959 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008356 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.006059 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.009383 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009240 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.005549 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.016519 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.017426 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006671 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007412 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012371 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022240 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008029 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007412 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009442 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.011001 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007265 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | 0.005838 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009240 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.005548 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012375 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022240 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008029 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007412 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.016516 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.017426 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006671 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007412 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009442 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009958 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008356 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.006059 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.011002 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007265 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | -0.005838 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006703 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007804 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006703 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007804 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005703 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018776 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006622 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018776 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.006622 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009285 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.006318 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006571 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007522 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006220 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008628 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011439 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011439 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.005995 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.005995 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.005650 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006000 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006000 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009473 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009473 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007400 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.018250 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005650 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007400 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007934 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018250 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005703 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018777 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.006622 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018777 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006622 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011439 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009285 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.006317 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006571 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007522 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006220 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008628 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011439 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005650 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006000 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009474 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.005650 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.005996 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.005996 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006000 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009474 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.018250 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007400 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018250 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007400 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007934 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009240 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006332 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006983 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007412 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009644 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007438 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.005548 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013096 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.005550 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009522 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005762 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.010477 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007102 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009442 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.014138 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011797 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007412 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.008862 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007439 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.005548 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006334 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006983 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007412 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009240 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.010479 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011797 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007412 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009522 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.014139 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013095 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005761 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007101 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009442 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.005550 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.008862 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.005454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7843 %
Double Excitation Contribution : 2.2157 %
||T1||/||T2|| : 6.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690046 |
| 7 2 | 1 1 | 10 | | 0.690042 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033523 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.030302 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033523 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.030302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4695 %
Double Excitation Contribution : 4.5305 %
||T1||/||T2|| : 4.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.681377 |
| 7 2 | 2 1 | 11 | | 0.681297 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.048777 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.058450 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.058444 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.048783 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.048984 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.042616 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.048989 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.042621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042570
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3359111030 9.1406060834
2 0.3726453900 10.1401968826
3 0.9659054901 26.2836254028
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.063152684754201
@@ 8 2 -109.026418397681695
@@ 8 3 -108.433158297582310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1257 % / 0.3901 %
||T1||/||T2|| : 13.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690291 |
| 7 2 | 1 1 | 10 | | 0.690277 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003455 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003455 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003465 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003464 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004614 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005294 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003930 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.003010 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004614 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003572 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007003 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008045 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003464 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008421 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009615 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003714 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003808 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003414 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003572 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009178 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008419 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006446 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009615 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004272 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003714 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007004 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008045 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003463 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005294 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003609 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003930 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003010 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003808 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003414 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003323 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003832 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003323 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003832 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008913 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003242 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004288 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004443 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003009 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003084 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003181 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003687 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003026 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004166 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005186 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003017 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006532 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004079 |
| 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003237 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005724 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003801 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.002920 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004756 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.002947 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003958 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007250 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004226 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003699 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003611 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003843 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008487 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.002986 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004288 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008913 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003242 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005186 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004444 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003009 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003084 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003181 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003687 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003026 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004166 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004079 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.002919 |
| 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003237 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005724 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004756 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003017 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003699 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003800 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004226 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008486 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003611 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006532 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.002946 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003958 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007250 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003843 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.002986 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004564 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004564 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.002882 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003400 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003690 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003947 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004606 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003485 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004785 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004543 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006311 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003484 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004649 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006805 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004194 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.002926 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004278 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003484 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009179 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.002881 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006446 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003400 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004272 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003690 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004564 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004564 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006311 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004194 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004542 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006804 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003609 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004784 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003484 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004649 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.002926 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004278 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003947 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3146 %
Double Excitation Contribution (+/-): 0.1554 % / 0.5300 %
||T1||/||T2|| : 12.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693129 |
| 7 2 | 1 1 | 10 | | -0.693100 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003446 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003446 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.003535 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003535 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004718 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.007049 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004178 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.003453 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004718 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004794 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004645 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.004821 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.009563 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.003806 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009719 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010380 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003599 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | (-) 1239 | 0.003330 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004427 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004747 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003496 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003678 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004794 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004645 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009404 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.009722 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.007671 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.010380 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004637 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.003599 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | (-) 1464 | -0.003330 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004819 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009563 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003806 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004427 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004746 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007049 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004065 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004178 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003453 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003496 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003678 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003372 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003924 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003372 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003924 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004502 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004502 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016406 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009334 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.015130 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004683 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.004145 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003782 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004338 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006684 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.004164 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005763 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003985 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.006950 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.003931 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.007416 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004427 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.003703 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.006950 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003986 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003988 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004502 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004502 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016406 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.015130 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004683 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.004145 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003781 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004337 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004164 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005763 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | -0.003703 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.006950 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003985 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003986 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004427 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.006950 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006683 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003931 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007416 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003988 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004794 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004645 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005129 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004134 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004843 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.003731 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005063 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004783 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.006665 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003568 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004746 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008616 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004312 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004453 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003733 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009404 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007671 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005128 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004637 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004794 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004645 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006667 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004312 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004783 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008616 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.004066 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.005063 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003568 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004746 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004453 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004134 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2540 % / 0.9779 %
||T1||/||T2|| : 8.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.687931 |
| 7 2 | 2 1 | 11 | | 0.687809 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024624 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.024615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3990637877270728
Iter. 1: Coupled cluster CCSD energy : -109.3756802370337482
Iter. 2: Coupled cluster CCSD energy : -109.3858700252123555
Iter. 3: Coupled cluster CCSD energy : -109.3880164362087299
Iter. 4: Coupled cluster CCSD energy : -109.3886562457847873
Iter. 5: Coupled cluster CCSD energy : -109.3887548919293238
Iter. 6: Coupled cluster CCSD energy : -109.3887721649126519
Iter. 7: Coupled cluster CCSD energy : -109.3887757998123078
Iter. 8: Coupled cluster CCSD energy : -109.3887760163471938
Iter. 9: Coupled cluster CCSD energy : -109.3887759852082979
Iter. 10: Coupled cluster CCSD energy : -109.3887759946037193
CCSD energy converged to within 0.10D-07 is -109.388775994604
Final 2-norm of the CC vector function: 6.74249950D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3990637877
Total CCSD energy: -109.3887759946
+--------------------------------------------+
! 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: 13845
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 0.6742478613 18.3472176073
2 0.7401268452 20.1398759486
3 0.7872886819 21.4232148068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.714528133278563
@@ 1 2 -108.648649149413728
@@ 1 3 -108.601487312723535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2112 %
Double Excitation Contribution : 6.7888 %
||T1||/||T2|| : 3.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.954729 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.055612 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.055612 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.095968 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.095968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3771 %
Double Excitation Contribution : 80.6229 %
||T1||/||T2|| : 0.4902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.224888 |
| 2 2 | 1 1 | 40 | | -0.214088 |
| 3 3 | 1 1 | 47 | | -0.214088 |
| 5 5 | 1 2 | 68 | | 0.212701 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.329311 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.329311 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.661067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9173
Printed all single excitations greater than 0.088039
Printed all double excitations greater than 0.179580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5687 %
Double Excitation Contribution : 13.4313 %
||T1||/||T2|| : 2.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.646539 |
| 2 2 | 1 1 | 40 | | -0.344416 |
| 3 3 | 1 1 | 47 | | -0.344416 |
| 5 5 | 1 2 | 68 | | 0.453208 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.097663 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.097663 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.245731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.186085
Printed all double excitations greater than 0.073297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.6288551299 17.1120185514
2 0.7446598650 20.2632256914
3 0.7693502353 20.9350848435
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.759920864728883
@@ 1 2 -108.644116129633815
@@ 1 3 -108.619425759348786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4805 %
Double Excitation Contribution (+/-): 0.3418 % / 1.1778 %
||T1||/||T2|| : 8.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.960262 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045076 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5878 %
Double Excitation Contribution (+/-): 0.2627 % / 1.1495 %
||T1||/||T2|| : 8.3552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.685617 |
| 2 2 | 1 1 | 40 | | -0.268594 |
| 3 3 | 1 1 | 47 | | -0.268594 |
| 5 5 | 1 2 | 68 | | -0.573007 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025751 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025751 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.025555 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.025555 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.025563 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5128 %
Double Excitation Contribution (+/-): 0.5165 % / 0.9707 %
||T1||/||T2|| : 8.1388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.381708 |
| 2 2 | 1 1 | 40 | | 0.629123 |
| 3 3 | 1 1 | 47 | | 0.629123 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.046761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.5021872132 13.6652092027
2 0.7033475721 19.1390610162
3 0.7572414774 20.6055887810
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.886588781441290
@@ 2 2 -108.685428422553656
@@ 2 3 -108.631534517214021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5973 %
Double Excitation Contribution : 14.4027 %
||T1||/||T2|| : 2.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.910109 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.259578 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.139829 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.116858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.185038
Printed all double excitations greater than 0.075902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7465 %
Double Excitation Contribution : 4.2535 %
||T1||/||T2|| : 4.7445
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 | 22 | | 0.975446 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070179 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047338 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045395 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.041413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8487 %
Double Excitation Contribution : 9.1513 %
||T1||/||T2|| : 3.1508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.944622 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.061920 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.137600 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.075196 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.079746 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.084863 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.087761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.4154415956 11.3047408747
2 0.6776705294 18.4403531439
3 0.7303043043 19.8725910145
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.973334399001430
@@ 2 2 -108.711105465180111
@@ 2 3 -108.658471690304268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9870 %
Double Excitation Contribution (+/-): 0.2399 % / 1.7731 %
||T1||/||T2|| : 6.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.969640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040899 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.032320 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.074847 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.038327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9123 %
Double Excitation Contribution (+/-): 0.2479 % / 0.8398 %
||T1||/||T2|| : 9.5360
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 | 22 | | 0.967190 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023820 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3883 %
Double Excitation Contribution (+/-): 3.6016 % / 22.0101 %
||T1||/||T2|| : 1.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.846212 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.308757 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.174091 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.294242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.172497
Printed all double excitations greater than 0.101216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.5021872132 13.6652092027
2 0.7033475721 19.1390610162
3 0.7572414774 20.6055887810
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886588781441290
@@ 3 2 -108.685428422553656
@@ 3 3 -108.631534517214007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5973 %
Double Excitation Contribution : 14.4027 %
||T1||/||T2|| : 2.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.910109 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.139829 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.259578 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.116858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.185038
Printed all double excitations greater than 0.075902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7465 %
Double Excitation Contribution : 4.2535 %
||T1||/||T2|| : 4.7445
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 | 25 | | 0.975446 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047338 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070179 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045395 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.041413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8487 %
Double Excitation Contribution : 9.1513 %
||T1||/||T2|| : 3.1508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.944622 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.061920 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.137600 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.075196 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.084863 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.079746 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.087761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.4154415956 11.3047408747
2 0.6776705294 18.4403531439
3 0.7303043043 19.8725910145
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.973334399001416
@@ 3 2 -108.711105465180125
@@ 3 3 -108.658471690304253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9870 %
Double Excitation Contribution (+/-): 0.2399 % / 1.7731 %
||T1||/||T2|| : 6.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.969640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.074847 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040899 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.032320 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.038327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9123 %
Double Excitation Contribution (+/-): 0.2479 % / 0.8398 %
||T1||/||T2|| : 9.5360
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 | 25 | | 0.967190 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023820 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3883 %
Double Excitation Contribution (+/-): 3.6016 % / 22.0101 %
||T1||/||T2|| : 1.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.846212 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.308757 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.174091 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.294242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.172497
Printed all double excitations greater than 0.101216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 0.7848846623 21.3577981076
2 0.7951452003 21.6370015474
3 0.8102985086 22.0493440435
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.603891332256936
@@ 4 2 -108.593630794329258
@@ 4 3 -108.578477485958373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3143 %
Double Excitation Contribution : 13.6857 %
||T1||/||T2|| : 2.5114
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 | 17 | | 0.655143 |
| 3 2 | 1 1 | 10 | | 0.655143 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.152130 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.113789 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.075634 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.152131 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.113788 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.075634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185811
Printed all double excitations greater than 0.073988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5304 %
Double Excitation Contribution : 8.4696 %
||T1||/||T2|| : 3.2874
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 | 17 | | -0.675169 |
| 3 2 | 1 1 | 10 | | 0.675169 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.093061 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.093061 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.058333 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.093061 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.093061 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.058333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4525 %
Double Excitation Contribution : 98.5475 %
||T1||/||T2|| : 0.1214
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 | 17 | | 0.052965 |
| 3 2 | 1 1 | 10 | | 0.052965 |
| 4 1 | 1 3 | 7 | | -0.087333 |
| 8 5 | 1 2 | 27 | | 0.031680 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.378771 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.882492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.024104
Printed all double excitations greater than 0.198542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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
3 7.85032517D-01 2.17216951D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78503252
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.172170D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84932061D-01 1.95739346D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78493206
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.957393D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84920293D-01 1.85993064D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78492029
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.859931D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919350D-01 1.90027135D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491935
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.900271D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919378D-01 1.87186764D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491938
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.871868D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919194D-01 1.91340637D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491919
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.913406D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919120D-01 1.90684971D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491912
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.906850D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919133D-01 1.91784360D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491913
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.917844D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919061D-01 1.92366954D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491906
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.923670D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919070D-01 1.92235104D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491907
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922351D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919074D-01 1.92223042D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491907
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922230D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919044D-01 1.92280527D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491904
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922805D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919037D-01 1.92296572D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491904
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922966D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919039D-01 1.92296597D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491904
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922966D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 7.84919039D-01 1.92297597D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74366492
2 0.78313778
3 0.78491904
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.922976D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7436649248 20.2361519928
2 0.7831377780 21.3102629673
3 0.7849190393 21.3587335522
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.645111069782061
@@ 4 2 -108.605638216574647
@@ 4 3 -108.603856955300330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1159 %
Double Excitation Contribution (+/-): 0.1194 % / 84.7647 %
||T1||/||T2|| : 0.4220
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 | 17 | | -0.273488 |
| 3 2 | 1 1 | 10 | | -0.273488 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.460255 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.412404 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.460255 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.412404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.077758
Printed all double excitations greater than 0.184265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9420 %
Double Excitation Contribution (+/-): 0.1994 % / 2.8585 %
||T1||/||T2|| : 5.6304
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 | 17 | | 0.694795 |
| 3 2 | 1 1 | 10 | | 0.694793 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.090933 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.090933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9428 %
Double Excitation Contribution (+/-): 0.3003 % / 22.7569 %
||T1||/||T2|| : 1.8268
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 | 17 | | -0.618608 |
| 3 2 | 1 1 | 10 | | 0.618608 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.102874 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.268759 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.213510 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.110681 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.213510 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.110680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.175434
Printed all double excitations greater than 0.096036
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3786991244 10.3049273753
2 0.5809476465 15.8083896135
3 0.6909121251 18.8006752906
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.010076870156141
@@ 5 2 -108.807828348150977
@@ 5 3 -108.697863869534331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4437 %
Double Excitation Contribution : 3.5563 %
||T1||/||T2|| : 5.2076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.684620 |
| 7 3 | 1 1 | 51 | | 0.684620 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.042381 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.042381 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.058263 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.041638 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058263 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.041638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4322 %
Double Excitation Contribution : 3.5678 %
||T1||/||T2|| : 5.1989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.264142 |
| 6 2 | 1 1 | 43 | | 0.643578 |
| 7 3 | 1 1 | 51 | | 0.643578 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.048272 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043552 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.048272 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.043552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1374 %
Double Excitation Contribution : 5.8626 %
||T1||/||T2|| : 4.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.956052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.058159 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.069617 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.049723 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.085236 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.085236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048426
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739273067 7.4539411890
2 0.3208034826 8.7295068212
3 0.6569837636 17.8774376103
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.114848687873490
@@ 5 2 -109.067972511995109
@@ 5 3 -108.731792231029715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.1515 % / 0.4219 %
||T1||/||T2|| : 13.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.685599 |
| 7 3 | 1 1 | 51 | | 0.685599 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003360 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004444 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004444 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003360 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003835 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003835 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007306 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003563 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005490 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003097 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003536 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003400 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010128 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003274 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005528 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003823 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004898 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003536 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003563 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003274 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005528 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003097 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003400 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003823 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004898 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003222 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007306 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008290 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003333 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004303 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003168 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010834 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003110 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003064 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010128 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005490 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003850 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004155 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003850 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003090 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003169 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010595 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003553 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010595 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003553 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003130 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003130 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007550 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004998 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003742 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004488 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003799 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003490 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004735 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004938 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007550 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003825 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005420 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003058 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004125 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009645 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003100 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004267 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003156 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003233 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009064 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003034 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011057 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003058 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007742 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004125 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003067 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005067 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011057 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003090 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010595 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003553 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003169 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010595 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003553 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003130 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003130 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004998 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003742 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004488 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003799 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003490 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004735 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007550 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004938 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007550 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003058 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011057 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003825 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005420 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003058 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007742 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011057 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004125 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004125 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009645 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003100 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004267 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003156 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003233 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009064 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003034 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003067 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005067 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003536 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003536 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003222 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010834 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003110 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008290 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003333 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004303 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003168 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.0991 % / 0.5204 %
||T1||/||T2|| : 12.6657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.689453 |
| 7 3 | 1 1 | 51 | | -0.689453 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003393 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004526 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004526 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003393 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003904 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003904 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005850 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014433 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004047 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004104 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004211 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011378 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004290 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005216 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005208 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003258 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003308 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003497 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003295 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009934 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003173 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005399 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004000 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004742 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004099 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003317 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003445 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003497 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004211 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003173 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005399 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003308 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003295 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004000 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004742 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003317 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004999 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005850 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011378 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004290 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005216 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004099 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003445 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004182 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014433 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004047 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004104 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009934 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005208 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003258 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003878 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003878 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003239 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003229 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010852 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003618 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004554 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003218 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004887 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003908 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003205 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004623 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003922 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003538 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004692 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004951 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007419 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003796 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005320 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005736 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003738 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003426 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004084 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003551 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010109 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004351 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003438 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009362 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010890 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003287 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004018 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005000 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003239 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004554 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003229 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010852 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003618 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003218 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004887 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003908 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003205 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004623 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003922 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003538 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004692 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004951 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007419 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003287 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004018 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003551 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003796 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003426 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005320 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005736 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003738 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.010890 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004084 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010109 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004351 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003438 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009362 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005000 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004698 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006154 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003278 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004340 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005097 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004946 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004282 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006835 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003338 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004698 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006154 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003278 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004340 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004999 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005097 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004182 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003338 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004946 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004282 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3659 %
Double Excitation Contribution (+/-): 0.2922 % / 1.3420 %
||T1||/||T2|| : 7.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.949981 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.040200 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.040200 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026990 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3427136197 9.3257119790
2 0.7475990842 20.3432059149
3 0.8727519073 23.7487874701
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.046062374927729
@@ 6 2 -108.641176910413989
@@ 6 3 -108.516024087283412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1933 %
Double Excitation Contribution : 5.8067 %
||T1||/||T2|| : 4.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.955292 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141177 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.088246 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6971 %
Double Excitation Contribution : 5.3029 %
||T1||/||T2|| : 4.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.962625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.054829 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.049145 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.049714 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.047141 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.068536 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046184 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.055348 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9953 %
Double Excitation Contribution : 18.0047 %
||T1||/||T2|| : 2.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.781157 |
| 6 1 | 1 2 | 9 | | 0.307269 |
| 6 1 | 2 3 | 18 | | -0.327356 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.265689 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086924 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.085139 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.176735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.181103
Printed all double excitations greater than 0.084864
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2933750469 7.9831411184
2 0.7293808834 19.8474634532
3 0.8498094372 23.1244910998
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.095400947717309
@@ 6 2 -108.659395111218700
@@ 6 3 -108.538966557445619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7328 %
Double Excitation Contribution (+/-): 0.2397 % / 1.0274 %
||T1||/||T2|| : 8.8271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.975180 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030952 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050652 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1915 %
||T1||/||T2|| : 8.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.966186 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.031289 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.024253 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024995 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028075 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.028528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6341 %
Double Excitation Contribution (+/-): 1.1261 % / 10.2398 %
||T1||/||T2|| : 2.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.829868 |
| 6 1 | 2 3 | 18 | | -0.390984 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.183396 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.072777 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.092577 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.188829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.188291
Printed all double excitations greater than 0.067427
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3427136197 9.3257119790
2 0.7475990842 20.3432059149
3 0.8727519073 23.7487874701
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.046062374927729
@@ 7 2 -108.641176910413989
@@ 7 3 -108.516024087283398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1933 %
Double Excitation Contribution : 5.8067 %
||T1||/||T2|| : 4.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.955292 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.088246 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141177 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6971 %
Double Excitation Contribution : 5.3029 %
||T1||/||T2|| : 4.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.962625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.054829 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.049145 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.049714 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046184 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.055348 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.047141 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.068536 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.048470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9953 %
Double Excitation Contribution : 18.0047 %
||T1||/||T2|| : 2.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.781157 |
| 7 1 | 1 2 | 9 | | 0.307269 |
| 7 1 | 2 3 | 18 | | -0.327356 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086924 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.265689 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.085139 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.176735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.181103
Printed all double excitations greater than 0.084864
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2933750469 7.9831411184
2 0.7293808834 19.8474634532
3 0.8498094372 23.1244910998
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.095400947717295
@@ 7 2 -108.659395111218714
@@ 7 3 -108.538966557445619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7328 %
Double Excitation Contribution (+/-): 0.2397 % / 1.0274 %
||T1||/||T2|| : 8.8271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.975180 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027739 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050652 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1915 %
||T1||/||T2|| : 8.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.966186 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.031289 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024995 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028075 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.024253 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.028528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6341 %
Double Excitation Contribution (+/-): 1.1261 % / 10.2398 %
||T1||/||T2|| : 2.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.829868 |
| 7 1 | 2 3 | 18 | | -0.390984 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.092577 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.183396 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.072777 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.188829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.188291
Printed all double excitations greater than 0.067427
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3617300014 9.8431740473
2 0.3786991724 10.3049286806
3 0.9535088796 25.9462964703
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.027045993242012
@@ 8 2 -109.010076822188722
@@ 8 3 -108.435267115007932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5222 %
Double Excitation Contribution : 2.4778 %
||T1||/||T2|| : 6.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.686449 |
| 7 2 | 1 1 | 10 | | 0.686449 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007214 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007214 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006574 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006574 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008756 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011122 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008152 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008756 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012149 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008879 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019916 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015981 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009630 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.013105 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023026 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007907 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009630 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013815 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013645 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006725 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012149 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008879 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.013105 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023026 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007907 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009630 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019916 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015981 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009630 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013815 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011122 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008152 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013645 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006725 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006456 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007507 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006456 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007507 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006473 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021346 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007031 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.021346 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007031 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009265 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007918 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009342 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007703 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007345 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009113 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015008 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015008 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007108 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007108 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006984 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006984 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011504 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011504 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008312 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022404 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008312 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010656 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022404 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006473 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.021346 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007031 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021346 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007031 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015008 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009265 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007918 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009342 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007703 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007345 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009113 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015008 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006984 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011504 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007108 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007108 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006984 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011504 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022404 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008312 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022404 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008312 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010656 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012149 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.012684 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009630 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009443 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007562 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008879 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014792 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006473 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010464 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006551 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008323 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013815 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017316 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019729 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009630 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.010721 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007562 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008879 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.012684 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009630 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012149 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019729 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009630 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010464 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017316 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014792 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006551 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008323 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013815 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006473 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.010721 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.006296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4437 %
Double Excitation Contribution : 3.5563 %
||T1||/||T2|| : 5.2076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.684619 |
| 7 2 | 1 1 | 10 | | 0.684619 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.058261 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.041639 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.058261 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.041639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5020 %
Double Excitation Contribution : 10.4980 %
||T1||/||T2|| : 2.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.658574 |
| 7 2 | 2 1 | 11 | | 0.658508 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.065319 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.087989 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.087982 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.065325 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.091977 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.079890 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.091983 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.079897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189211
Printed all double excitations greater than 0.064801
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208035918 8.7295097936
2 0.3550551590 9.6615423476
3 0.8675758228 23.6079390462
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.067972402759381
@@ 8 2 -109.033720835590728
@@ 8 3 -108.521200171779242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.0991 % / 0.5204 %
||T1||/||T2|| : 12.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.689452 |
| 7 2 | 1 1 | 10 | | 0.689452 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003904 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003904 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003393 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003393 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004526 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006419 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003745 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004526 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003497 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005994 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007235 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009790 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009176 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003347 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003546 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003163 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003497 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005000 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009790 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004182 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009176 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003347 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005994 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007235 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006419 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003745 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003546 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003163 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003398 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003878 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003398 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003878 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003239 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010852 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003618 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003229 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004553 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003219 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004885 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003908 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003205 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004624 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003922 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003537 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004692 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004949 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003552 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010108 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004350 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003796 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005320 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003286 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004018 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003425 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005736 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003438 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009362 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004282 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003737 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004084 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005000 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010891 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003239 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003229 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004553 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010852 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003618 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003219 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004885 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003907 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003205 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004624 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003922 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003537 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004692 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004949 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003796 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003425 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005320 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005736 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003286 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003552 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003737 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004017 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004282 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010891 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004084 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010108 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004350 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003438 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009362 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005000 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004698 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006154 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005656 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004946 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004000 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004743 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003292 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003279 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004340 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004495 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005210 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003257 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003308 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005238 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004209 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006835 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008293 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006800 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003173 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005400 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003292 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003279 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004340 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005000 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004182 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005656 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004946 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004698 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006154 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005238 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006800 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005210 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003257 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008293 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004495 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003308 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004209 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006835 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003173 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005400 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004000 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0000 %
Double Excitation Contribution (+/-): 0.1217 % / 0.8783 %
||T1||/||T2|| : 9.9497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691335 |
| 7 2 | 1 1 | 10 | | -0.691336 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029376 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.021015 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029376 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9250 %
Double Excitation Contribution (+/-): 0.6157 % / 95.4593 %
||T1||/||T2|| : 0.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.125416 |
| 8 1 | 1 3 | 7 | | -0.142660 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.670155 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.670146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.039623
Printed all double excitations greater than 0.196036
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3887759946037193
Iter. 1: Coupled cluster CC3 energy : -109.4107450956773420
Iter. 2: Coupled cluster CC3 energy : -109.4087093533957074
Iter. 3: Coupled cluster CC3 energy : -109.4094003343984980
Iter. 4: Coupled cluster CC3 energy : -109.4094582334047487
Iter. 5: Coupled cluster CC3 energy : -109.4094663286628730
Iter. 6: Coupled cluster CC3 energy : -109.4094725134811767
Iter. 7: Coupled cluster CC3 energy : -109.4094745934428232
Iter. 8: Coupled cluster CC3 energy : -109.4094747951455702
Iter. 9: Coupled cluster CC3 energy : -109.4094748696133905
Iter. 10: Coupled cluster CC3 energy : -109.4094748880548025
Iter. 11: Coupled cluster CC3 energy : -109.4094748985828147
Iter. 12: Coupled cluster CC3 energy : -109.4094748989980559
CC3 energy converged to within 0.10D-07 is -109.409474898998
Final 2-norm of the CC vector function: 2.86679829D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3887759946
Total CC3 energy: -109.4094748990
+--------------------------------------------+
! 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: 13845
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= 0.787289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6480306849 17.6338119456
2 0.6698505679 18.2275611659
3 0.7225178654 19.6607112346
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.761444214138322
@@ 1 2 -108.739624331116616
@@ 1 3 -108.686957033575979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2084 %
Double Excitation Contribution : 86.7916 %
||T1||/||T2|| : 0.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.316497 |
| 2 2 | 1 1 | 40 | | -0.111990 |
| 3 3 | 1 1 | 47 | | -0.111990 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.332113 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.332113 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.698778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.072687
Printed all double excitations greater than 0.186324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5053 %
Double Excitation Contribution : 15.4947 %
||T1||/||T2|| : 2.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.911441 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.084548 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108261 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.084548 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108261 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.201408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.183854
Printed all double excitations greater than 0.078727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1318 %
Double Excitation Contribution : 88.8682 %
||T1||/||T2|| : 0.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.273533 |
| 1 1 | 2 3 | 28 | | -0.141016 |
| 5 5 | 1 2 | 68 | | 0.113639 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.206609 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.206609 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.588111 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.588111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.066729
Printed all double excitations greater than 0.188540
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= 0.722518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649653 17.677948
2 0.670123 18.234968
3 0.724712 19.720415
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= 0.724712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649603 17.676595
2 0.670117 18.234813
3 0.724644 19.718576
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.684830537429605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4073 %
Double Excitation Contribution : 85.5927 %
||T1||/||T2|| : 0.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.333965 |
| 2 2 | 1 1 | 40 | | -0.113264 |
| 3 3 | 1 1 | 47 | | -0.113264 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.329635 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.329635 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.693003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.075914
Printed all double excitations greater than 0.185033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9796 %
Double Excitation Contribution : 16.0204 %
||T1||/||T2|| : 2.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.908570 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.090282 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107304 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.090282 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107304 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.212681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.183281
Printed all double excitations greater than 0.080051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8894 %
Double Excitation Contribution : 89.1106 %
||T1||/||T2|| : 0.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.265714 |
| 1 1 | 2 3 | 28 | | -0.144643 |
| 5 5 | 1 2 | 68 | | 0.116875 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.208775 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.208775 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.588352 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.588352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.065998
Printed all double excitations greater than 0.188797
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= 0.670117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650906 17.712054
2 0.670346 18.241036
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= 0.670346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650901 17.711919
2 0.670345 18.241021
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.739129677020117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5672 %
Double Excitation Contribution : 84.4328 %
||T1||/||T2|| : 0.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.350211 |
| 2 2 | 1 1 | 40 | | -0.114269 |
| 3 3 | 1 1 | 47 | | -0.114269 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.327187 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.327187 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.687421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.078911
Printed all double excitations greater than 0.183775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4146 %
Double Excitation Contribution : 16.5854 %
||T1||/||T2|| : 2.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.905465 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.095677 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106464 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.095677 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106464 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.223232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.182663
Printed all double excitations greater than 0.081450
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651351 17.724171
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651342 17.723920
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.758132811072429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0113 %
Double Excitation Contribution : 83.9887 %
||T1||/||T2|| : 0.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.356260 |
| 2 2 | 1 1 | 40 | | -0.114620 |
| 3 3 | 1 1 | 47 | | -0.114620 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.326281 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.326281 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.685266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.080028
Printed all double excitations greater than 0.183291
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.769350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6238994998 16.9771689967
2 0.7390722960 20.1111802045
3 0.7597873257 20.6748648364
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.785575399226417
@@ 1 2 -108.670402603030041
@@ 1 3 -108.649687573338426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0371 %
Double Excitation Contribution (+/-): 0.4332 % / 1.5297 %
||T1||/||T2|| : 7.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.956960 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052313 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9862 %
Double Excitation Contribution (+/-): 0.4833 % / 1.5304 %
||T1||/||T2|| : 6.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.653866 |
| 2 2 | 1 1 | 40 | | -0.312487 |
| 3 3 | 1 1 | 47 | | -0.312487 |
| 5 5 | 1 2 | 68 | | -0.559257 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033216 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033216 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.040250 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033313 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7909 %
Double Excitation Contribution (+/-): 1.8721 % / 1.3370 %
||T1||/||T2|| : 5.4919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.408806 |
| 2 2 | 1 1 | 40 | | 0.607145 |
| 3 3 | 1 1 | 47 | | 0.607145 |
| 5 5 | 1 2 | 68 | | -0.227804 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035828
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= 0.759787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623913 16.977531
2 0.739083 20.111459
3 0.759808 20.675430
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.649666814863608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0385 %
Double Excitation Contribution (+/-): 0.4328 % / 1.5287 %
||T1||/||T2|| : 7.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.956980 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052292 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9867 %
Double Excitation Contribution (+/-): 0.4828 % / 1.5306 %
||T1||/||T2|| : 6.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.654050 |
| 2 2 | 1 1 | 40 | | -0.312204 |
| 3 3 | 1 1 | 47 | | -0.312204 |
| 5 5 | 1 2 | 68 | | -0.559377 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033211 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033211 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.040194 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033330 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7907 %
Double Excitation Contribution (+/-): 1.8726 % / 1.3367 %
||T1||/||T2|| : 5.4917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.408529 |
| 2 2 | 1 1 | 40 | | 0.607272 |
| 3 3 | 1 1 | 47 | | 0.607272 |
| 5 5 | 1 2 | 68 | | -0.227569 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035829
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= 0.739083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623946 16.978436
2 0.739160 20.113572
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.670314718397648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0417 %
Double Excitation Contribution (+/-): 0.4320 % / 1.5262 %
||T1||/||T2|| : 7.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.957025 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052235 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9980 %
Double Excitation Contribution (+/-): 0.4771 % / 1.5248 %
||T1||/||T2|| : 6.9965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.654341 |
| 2 2 | 1 1 | 40 | | -0.311986 |
| 3 3 | 1 1 | 47 | | -0.311986 |
| 5 5 | 1 2 | 68 | | -0.559395 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033102 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033102 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.039610 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033204 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028298
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624148 16.983927
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624148 16.983932
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.785326870682070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0626 %
Double Excitation Contribution (+/-): 0.4278 % / 1.5096 %
||T1||/||T2|| : 7.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.957235 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.051868 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.051868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027838
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.757241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4900672070 13.3354070596
2 0.6916268845 18.8201248830
3 0.7084413614 19.2776700763
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.919407691951946
@@ 2 2 -108.717848014536173
@@ 2 3 -108.701033537561315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7171 %
Double Excitation Contribution : 24.2829 %
||T1||/||T2|| : 1.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.854852 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.352021 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.185422 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.176750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.174031
Printed all double excitations greater than 0.098555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6787 %
Double Excitation Contribution : 6.3213 %
||T1||/||T2|| : 3.8496
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 | 22 | | 0.963739 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080689 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056502 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.086614 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056480 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8837 %
Double Excitation Contribution : 77.1163 %
||T1||/||T2|| : 0.5447
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 | 22 | | 0.167044 |
| 2 1 | 1 3 | 15 | | -0.267101 |
| 6 5 | 1 2 | 46 | | 0.351530 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480660 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.215830 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.637075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.095674
Printed all double excitations greater than 0.175632
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= 0.708441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490355 13.343243
2 0.691946 18.828820
3 0.710007 19.320273
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= 0.710007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490346 13.343003
2 0.691938 18.828581
3 0.709964 19.319106
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.699510794359853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9432 %
Double Excitation Contribution : 24.0568 %
||T1||/||T2|| : 1.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.856164 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.350143 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.184443 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.175598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.174291
Printed all double excitations greater than 0.098095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7933 %
Double Excitation Contribution : 6.2067 %
||T1||/||T2|| : 3.8874
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 | 22 | | 0.964464 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080573 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056397 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.083305 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193694
Printed all double excitations greater than 0.049827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9596 %
Double Excitation Contribution : 77.0404 %
||T1||/||T2|| : 0.5459
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 | 22 | | 0.157408 |
| 2 1 | 1 3 | 15 | | -0.276704 |
| 6 5 | 1 2 | 46 | | 0.349593 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.482952 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.213037 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.635212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.095832
Printed all double excitations greater than 0.175545
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= 0.691938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490450 13.345832
2 0.692051 18.831670
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= 0.692051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490450 13.345815
2 0.692051 18.831653
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.717424368051823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0255 %
Double Excitation Contribution : 23.9745 %
||T1||/||T2|| : 1.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.856640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.349456 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.184115 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.175134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.174385
Printed all double excitations greater than 0.097927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8287 %
Double Excitation Contribution : 6.1713 %
||T1||/||T2|| : 3.8992
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 | 22 | | 0.964685 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080527 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056355 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.082249 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049684
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491535 13.375348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491530 13.375207
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.917945065467180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8556 %
Double Excitation Contribution : 23.1444 %
||T1||/||T2|| : 1.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.861435 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.342468 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.180560 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.170728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.175335
Printed all double excitations greater than 0.096217
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.730304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126922830 11.2299282719
2 0.6331323563 17.2284078019
3 0.6679315050 18.1753408091
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.996782616045408
@@ 2 2 -108.776342542739442
@@ 2 3 -108.741543393975761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9632 %
Double Excitation Contribution (+/-): 0.3111 % / 2.7257 %
||T1||/||T2|| : 5.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964428 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047721 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039587 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.102422 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9215 %
Double Excitation Contribution (+/-): 19.3954 % / 72.6831 %
||T1||/||T2|| : 0.2933
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 | 22 | | 0.077851 |
| 2 1 | 1 3 | 15 | | -0.249653 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.560493 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.419733 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.569872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.056290
Printed all double excitations greater than 0.191915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3250 % / 1.2799 %
||T1||/||T2|| : 7.8300
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 | 22 | | 0.970154 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028690 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030879 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.029826 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
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= 0.667932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412830 11.233671
2 0.635219 17.285193
3 0.668284 18.184928
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= 0.668284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412830 11.233688
2 0.635209 17.284903
3 0.668283 18.184893
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.741192367966477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9931 %
Double Excitation Contribution (+/-): 0.3094 % / 2.6976 %
||T1||/||T2|| : 5.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047509 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039416 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.101689 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2123 %
Double Excitation Contribution (+/-): 19.1562 % / 72.6315 %
||T1||/||T2|| : 0.2991
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 | 22 | | 0.082115 |
| 2 1 | 1 3 | 15 | | -0.254060 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.559614 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.417033 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.570639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.057314
Printed all double excitations greater than 0.191612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4265 %
Double Excitation Contribution (+/-): 0.3203 % / 1.2531 %
||T1||/||T2|| : 7.9091
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 | 22 | | 0.970092 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028599 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029168 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.029702 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025088
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= 0.635209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412900 11.235582
2 0.636277 17.313982
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= 0.636277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412902 11.235630
2 0.636246 17.313125
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.773229247473637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 0.3084 % / 2.6839 %
||T1||/||T2|| : 5.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964672 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047405 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039319 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.101330 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3639 %
Double Excitation Contribution (+/-): 19.0282 % / 72.6080 %
||T1||/||T2|| : 0.3021
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 | 22 | | 0.084069 |
| 2 1 | 1 3 | 15 | | -0.256382 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.559157 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.415581 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.571053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.057841
Printed all double excitations greater than 0.191454
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413366 11.248265
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413367 11.248281
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.996108152444208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0975 %
Double Excitation Contribution (+/-): 0.3029 % / 2.5996 %
||T1||/||T2|| : 5.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.965169 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.046730 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038776 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.099092 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.055581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034074
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.757241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4900672070 13.3354070596
2 0.6916268845 18.8201248830
3 0.7084413614 19.2776700763
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.919407691951960
@@ 3 2 -108.717848014536173
@@ 3 3 -108.701033537561315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7171 %
Double Excitation Contribution : 24.2829 %
||T1||/||T2|| : 1.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.854852 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.185422 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.352021 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.176750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.174031
Printed all double excitations greater than 0.098555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6787 %
Double Excitation Contribution : 6.3213 %
||T1||/||T2|| : 3.8496
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 | 25 | | 0.963739 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056502 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080689 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.086614 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056480 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8837 %
Double Excitation Contribution : 77.1163 %
||T1||/||T2|| : 0.5447
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 | 25 | | 0.167044 |
| 3 1 | 1 3 | 15 | | -0.267101 |
| 7 5 | 1 2 | 46 | | 0.351530 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480660 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.637075 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.215830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.095674
Printed all double excitations greater than 0.175632
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= 0.708441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490355 13.343243
2 0.691946 18.828820
3 0.710007 19.320273
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= 0.710007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490346 13.343003
2 0.691938 18.828581
3 0.709964 19.319106
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.699510794359853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9432 %
Double Excitation Contribution : 24.0568 %
||T1||/||T2|| : 1.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.856164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.184443 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.350143 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.175598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.174291
Printed all double excitations greater than 0.098095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7933 %
Double Excitation Contribution : 6.2067 %
||T1||/||T2|| : 3.8874
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 | 25 | | 0.964464 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056397 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080573 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.083305 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193694
Printed all double excitations greater than 0.049827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9596 %
Double Excitation Contribution : 77.0404 %
||T1||/||T2|| : 0.5459
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 | 25 | | 0.157408 |
| 3 1 | 1 3 | 15 | | -0.276704 |
| 7 5 | 1 2 | 46 | | 0.349593 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482952 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.635212 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.213037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.095832
Printed all double excitations greater than 0.175545
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= 0.691938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490450 13.345832
2 0.692051 18.831670
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= 0.692051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490450 13.345815
2 0.692051 18.831653
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.717424368051823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0255 %
Double Excitation Contribution : 23.9745 %
||T1||/||T2|| : 1.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.856640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.184115 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.349456 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.175134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.174385
Printed all double excitations greater than 0.097927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8287 %
Double Excitation Contribution : 6.1713 %
||T1||/||T2|| : 3.8992
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 | 25 | | 0.964685 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056355 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080527 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.082249 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049684
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491535 13.375348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491530 13.375207
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.917945065467194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8556 %
Double Excitation Contribution : 23.1444 %
||T1||/||T2|| : 1.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.861435 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.180560 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.342468 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.170728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.175335
Printed all double excitations greater than 0.096217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.730304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126922830 11.2299282719
2 0.6331323563 17.2284078019
3 0.6679315050 18.1753408091
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.996782616045422
@@ 3 2 -108.776342542739442
@@ 3 3 -108.741543393975761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9632 %
Double Excitation Contribution (+/-): 0.3111 % / 2.7257 %
||T1||/||T2|| : 5.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.102422 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047721 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039587 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9215 %
Double Excitation Contribution (+/-): 19.3954 % / 72.6831 %
||T1||/||T2|| : 0.2933
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 | 25 | | 0.077851 |
| 3 1 | 1 3 | 15 | | -0.249653 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.560493 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.419733 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.569872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.056290
Printed all double excitations greater than 0.191915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3250 % / 1.2799 %
||T1||/||T2|| : 7.8300
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 | 25 | | 0.970154 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028690 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030879 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.029826 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.033957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
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= 0.667932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412830 11.233671
2 0.635219 17.285193
3 0.668284 18.184928
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= 0.668284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412830 11.233688
2 0.635209 17.284903
3 0.668283 18.184893
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.741192367966477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9931 %
Double Excitation Contribution (+/-): 0.3094 % / 2.6976 %
||T1||/||T2|| : 5.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.101689 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047509 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039416 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2123 %
Double Excitation Contribution (+/-): 19.1562 % / 72.6315 %
||T1||/||T2|| : 0.2991
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 | 25 | | 0.082115 |
| 3 1 | 1 3 | 15 | | -0.254060 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.559614 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.417033 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.570639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.057314
Printed all double excitations greater than 0.191612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4265 %
Double Excitation Contribution (+/-): 0.3203 % / 1.2531 %
||T1||/||T2|| : 7.9091
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 | 25 | | 0.970092 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028599 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029168 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.029702 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025088
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= 0.635209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412900 11.235582
2 0.636277 17.313982
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= 0.636277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412902 11.235630
2 0.636246 17.313125
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.773229247473651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 0.3084 % / 2.6839 %
||T1||/||T2|| : 5.6938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964672 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.101330 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047405 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039319 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3639 %
Double Excitation Contribution (+/-): 19.0282 % / 72.6080 %
||T1||/||T2|| : 0.3021
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 | 25 | | 0.084069 |
| 3 1 | 1 3 | 15 | | -0.256382 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.559157 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.415581 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.571053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.057841
Printed all double excitations greater than 0.191454
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413366 11.248265
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413367 11.248281
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.996108152444222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0975 %
Double Excitation Contribution (+/-): 0.3029 % / 2.5996 %
||T1||/||T2|| : 5.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.965169 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099092 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.046730 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038776 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.055581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034074
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 0.810299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6923313223 18.8392936126
2 0.7646706690 20.8077473685
3 0.7766482447 21.1336737820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.717143576665237
@@ 4 2 -108.644804229988168
@@ 4 3 -108.632826654318620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5208 %
Double Excitation Contribution : 99.4792 %
||T1||/||T2|| : 0.0724
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 | 17 | | -0.018426 |
| 3 2 | 1 1 | 10 | | -0.018426 |
| 4 1 | 1 3 | 7 | | -0.061583 |
| 8 5 | 1 2 | 27 | | 0.021205 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.309385 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.908134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.014434
Printed all double excitations greater than 0.199478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0791 %
Double Excitation Contribution : 34.9209 %
||T1||/||T2|| : 1.3651
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 | 17 | | 0.567785 |
| 3 2 | 1 1 | 10 | | 0.567785 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.299432 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.200724 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.299426 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.200730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.161343
Printed all double excitations greater than 0.118188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2865 %
Double Excitation Contribution : 25.7135 %
||T1||/||T2|| : 1.6997
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 | 17 | | -0.607545 |
| 3 2 | 1 1 | 10 | | 0.607545 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.215753 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.215756 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.215753 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.215756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.172379
Printed all double excitations greater than 0.101417
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= 0.776648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693635 18.874769
2 0.764988 20.816374
3 0.776969 21.142407
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= 0.776969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693623 18.874435
2 0.764985 20.816298
3 0.776966 21.142329
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.632508584531422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5271 %
Double Excitation Contribution : 99.4729 %
||T1||/||T2|| : 0.0728
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 | 17 | | -0.018792 |
| 3 2 | 1 1 | 10 | | -0.018792 |
| 4 1 | 1 3 | 7 | | -0.061811 |
| 8 5 | 1 2 | 27 | | 0.021345 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.310907 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.907669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.014520
Printed all double excitations greater than 0.199472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4640 %
Double Excitation Contribution : 34.5360 %
||T1||/||T2|| : 1.3768
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 | 17 | | 0.569486 |
| 3 2 | 1 1 | 10 | | 0.569486 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.297393 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.199354 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.297382 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.199365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.161820
Printed all double excitations greater than 0.117535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6838 %
Double Excitation Contribution : 25.3162 %
||T1||/||T2|| : 1.7176
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 | 17 | | -0.609186 |
| 3 2 | 1 1 | 10 | | 0.609186 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.213594 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.213599 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.213594 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.213599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.172840
Printed all double excitations greater than 0.100630
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= 0.764985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694079 18.886850
2 0.765096 20.819331
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= 0.765096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694075 18.886735
2 0.765095 20.819305
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.644379485200076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5292 %
Double Excitation Contribution : 99.4708 %
||T1||/||T2|| : 0.0729
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 | 17 | | -0.018920 |
| 3 2 | 1 1 | 10 | | -0.018920 |
| 4 1 | 1 3 | 7 | | -0.061889 |
| 8 5 | 1 2 | 27 | | 0.021396 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.311423 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.907502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.014549
Printed all double excitations greater than 0.199470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5940 %
Double Excitation Contribution : 34.4060 %
||T1||/||T2|| : 1.3808
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 | 17 | | 0.570059 |
| 3 2 | 1 1 | 10 | | 0.570059 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.296698 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.198888 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.296678 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.198907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.161980
Printed all double excitations greater than 0.117313
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696692 18.957945
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696598 18.955388
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.712877180302996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5428 %
Double Excitation Contribution : 99.4572 %
||T1||/||T2|| : 0.0739
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 | 17 | | -0.019725 |
| 3 2 | 1 1 | 10 | | -0.019725 |
| 4 1 | 1 3 | 7 | | -0.062371 |
| 8 5 | 1 2 | 27 | | 0.021666 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.314340 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.906592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.014735
Printed all double excitations greater than 0.199456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 0.784919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6538929670 17.7933327574
2 0.6646057805 18.0848432417
3 0.7079523690 19.2643639164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.755581931993248
@@ 4 2 -108.744869118486463
@@ 4 3 -108.701522529953820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7922 %
Double Excitation Contribution (+/-): 0.0916 % / 98.1162 %
||T1||/||T2|| : 0.1351
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 | 17 | | -0.092525 |
| 3 2 | 1 1 | 10 | | -0.092525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487463 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455437 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487463 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.026775
Printed all double excitations greater than 0.198200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution (+/-): 0.6694 % / 99.2393 %
||T1||/||T2|| : 0.0302
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 | 17 | | 0.021316 |
| 3 2 | 1 1 | 10 | | -0.021316 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.288940 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.006046
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5272 %
Double Excitation Contribution (+/-): 0.3194 % / 90.1534 %
||T1||/||T2|| : 0.3245
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 | 17 | | -0.215304 |
| 3 2 | 1 1 | 10 | | 0.215304 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476273 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.407244 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476273 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.407244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.061732
Printed all double excitations greater than 0.190234
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= 0.707952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655866 17.847028
2 0.667642 18.167472
3 0.710050 19.321453
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= 0.710050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655814 17.845615
2 0.667562 18.165286
3 0.709999 19.320058
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.699475809783735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8449 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0636 %
||T1||/||T2|| : 0.1371
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 | 17 | | -0.093924 |
| 3 2 | 1 1 | 10 | | -0.093924 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487274 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455218 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487274 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.027165
Printed all double excitations greater than 0.198147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0887 %
Double Excitation Contribution (+/-): 0.6719 % / 99.2394 %
||T1||/||T2|| : 0.0298
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 | 17 | | 0.021006 |
| 3 2 | 1 1 | 10 | | -0.021006 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.292657 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.005958
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0099 %
Double Excitation Contribution (+/-): 0.3165 % / 89.6735 %
||T1||/||T2|| : 0.3335
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 | 17 | | -0.220784 |
| 3 2 | 1 1 | 10 | | 0.220784 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476226 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.405718 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476226 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.405718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.063277
Printed all double excitations greater than 0.189726
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= 0.667562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656866 17.874232
2 0.669164 18.208889
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= 0.669164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656827 17.873178
2 0.669105 18.207266
Converged root to diff. 0.000060 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.740370176744904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8732 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0352 %
||T1||/||T2|| : 0.1382
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 | 17 | | -0.094667 |
| 3 2 | 1 1 | 10 | | -0.094667 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487200 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455074 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487200 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.027373
Printed all double excitations greater than 0.198118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0881 %
Double Excitation Contribution (+/-): 0.6732 % / 99.2388 %
||T1||/||T2|| : 0.0297
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 | 17 | | 0.020927 |
| 3 2 | 1 1 | 10 | | -0.020927 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.294491 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.005936
Printed all double excitations greater than 0.199912
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657125 17.881293
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657118 17.881098
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.752356611128050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8751 %
Double Excitation Contribution (+/-): 0.0916 % / 98.0333 %
||T1||/||T2|| : 0.1382
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 | 17 | | -0.094716 |
| 3 2 | 1 1 | 10 | | -0.094716 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487190 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455059 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487190 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.027387
Printed all double excitations greater than 0.198116
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.690912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713907688 10.1060569020
2 0.5514671889 15.0061855551
3 0.6852136840 18.6456128210
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.038084130190839
@@ 5 2 -108.858007710143809
@@ 5 3 -108.724261215007004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9423 %
Double Excitation Contribution : 4.0577 %
||T1||/||T2|| : 4.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.683766 |
| 7 3 | 1 1 | 51 | | 0.683766 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071734 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046109 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071734 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9876 %
Double Excitation Contribution : 4.0124 %
||T1||/||T2|| : 4.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.221254 |
| 6 2 | 1 1 | 43 | | 0.653664 |
| 7 3 | 1 1 | 51 | | 0.653664 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059112 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048271 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059112 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3323 %
Double Excitation Contribution : 7.6677 %
||T1||/||T2|| : 3.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.946312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067885 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078581 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100108 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100108 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056685 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055381
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371432 10.107169
2 0.551562 15.008764
3 0.685226 18.645938
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.724249271391841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9431 %
Double Excitation Contribution : 4.0569 %
||T1||/||T2|| : 4.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.683766 |
| 7 3 | 1 1 | 51 | | 0.683766 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071714 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046098 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071714 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9882 %
Double Excitation Contribution : 4.0118 %
||T1||/||T2|| : 4.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.221310 |
| 6 2 | 1 1 | 43 | | 0.653648 |
| 7 3 | 1 1 | 51 | | 0.653648 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059094 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048266 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059094 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3358 %
Double Excitation Contribution : 7.6642 %
||T1||/||T2|| : 3.4710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.946336 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067865 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078559 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100079 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100079 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056676 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192183
Printed all double excitations greater than 0.055368
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372333 10.131697
2 0.553628 15.064988
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372320 10.131354
2 0.553600 15.064226
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.855874772819035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9708 %
Double Excitation Contribution : 4.0292 %
||T1||/||T2|| : 4.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.683828 |
| 7 3 | 1 1 | 51 | | 0.683828 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070910 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045917 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070910 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.045917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0032 %
Double Excitation Contribution : 3.9968 %
||T1||/||T2|| : 4.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.223836 |
| 6 2 | 1 1 | 43 | | 0.653082 |
| 7 3 | 1 1 | 51 | | 0.653082 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058448 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048127 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058448 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039984
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373400 10.160730
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373394 10.160574
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.036080665328839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0032 %
Double Excitation Contribution : 3.9968 %
||T1||/||T2|| : 4.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.683903 |
| 7 3 | 1 1 | 51 | | 0.683903 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040089 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040089 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069982 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045706 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069982 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.045706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039984
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.656984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737854889 7.4500821297
2 0.3181768177 8.6580316336
3 0.6507993881 17.7091521941
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.135689410092240
@@ 5 2 -109.091298081281977
@@ 5 3 -108.758675510863867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4801 %
||T1||/||T2|| : 12.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.686648 |
| 7 3 | 1 1 | 51 | | 0.686648 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003430 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004606 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004606 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003430 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003872 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003872 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009107 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003301 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004051 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005773 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003702 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004220 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011920 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003584 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006025 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004092 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005230 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003702 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004051 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003584 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006025 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004220 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004092 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005230 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009107 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008843 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003400 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004552 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003246 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010586 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003301 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011920 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005773 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004125 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004125 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003470 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011255 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003646 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011255 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003646 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003278 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003278 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008095 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005588 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004113 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004594 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003960 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003657 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004947 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005601 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008095 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003869 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005537 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004211 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010894 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003283 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004702 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003565 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003300 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003859 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010023 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003356 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011661 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008026 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004211 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005268 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011661 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011255 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003646 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003470 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011255 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003646 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003278 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003278 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005588 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004113 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004594 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003960 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003657 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004947 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008095 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005601 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008095 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011661 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003869 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005537 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008026 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011661 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004211 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004211 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010894 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003283 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004702 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003565 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003300 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003859 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010023 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003356 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005268 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003702 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003702 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010586 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008843 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003400 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004552 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1124 % / 0.5639 %
||T1||/||T2|| : 12.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.690324 |
| 7 3 | 1 1 | 51 | | -0.690324 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003405 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004624 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004624 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003405 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003840 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003840 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004121 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013949 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003428 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003861 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004771 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011919 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004292 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005412 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005478 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003340 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003330 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003623 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004247 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011700 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003488 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005838 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004271 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005043 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004145 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003554 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003671 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003623 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004771 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003488 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005838 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003330 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004247 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004271 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005043 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003554 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006679 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004121 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011919 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004292 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005412 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004145 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003671 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004805 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013949 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003428 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003861 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011700 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005478 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003340 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003825 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003825 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003481 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011460 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003711 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004761 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003328 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005220 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004246 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003366 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004708 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004061 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004853 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003437 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005527 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007902 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003816 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005936 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003838 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003585 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004172 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003717 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011286 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003313 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004745 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003459 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004057 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010317 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003372 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011485 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004086 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005212 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004761 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003481 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011460 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003711 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003328 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005220 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004246 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003366 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004708 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004061 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003682 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004853 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003437 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005527 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007902 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004086 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003717 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003816 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003585 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005936 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003838 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011485 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004172 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011286 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003313 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004745 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003459 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004057 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010317 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003372 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005212 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004977 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006537 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003480 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004710 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005650 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004962 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004545 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007249 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003645 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004977 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006537 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003480 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004710 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006679 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005650 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004805 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003645 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004962 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004545 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6144 %
Double Excitation Contribution (+/-): 0.3790 % / 2.0065 %
||T1||/||T2|| : 6.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.946277 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.046810 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.046810 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.044284 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.031829 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.044284 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.031829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030891
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273802 7.450520
2 0.318203 8.658748
3 0.650811 17.709464
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.758664039647456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4801 %
||T1||/||T2|| : 12.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.686647 |
| 7 3 | 1 1 | 51 | | 0.686647 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003430 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004606 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004606 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003430 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003872 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003872 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009107 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003301 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004051 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005774 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003702 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004220 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011920 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003584 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006025 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004092 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005230 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003702 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004051 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003584 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006025 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004220 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004092 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005230 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009107 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008843 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003400 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004552 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003246 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010586 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003301 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011920 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005774 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004125 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004125 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003470 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011255 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003646 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011255 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003646 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003278 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003278 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008095 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005588 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004113 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004594 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003960 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003657 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004947 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005601 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008095 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003869 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005537 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004211 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010893 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003283 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004702 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003565 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003300 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003859 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010023 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003356 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011661 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008026 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004211 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005268 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011661 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011255 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003646 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003470 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011255 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003646 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003278 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003278 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005588 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004113 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004594 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003960 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003657 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004947 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008095 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005601 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008095 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011661 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003869 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005537 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008026 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011661 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004211 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004211 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010893 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003283 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004702 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003565 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003300 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003859 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010023 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003356 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005268 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003702 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003702 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010586 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008843 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003400 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004552 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1124 % / 0.5639 %
||T1||/||T2|| : 12.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.690324 |
| 7 3 | 1 1 | 51 | | -0.690324 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003405 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004624 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004624 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003405 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003840 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003840 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004121 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013949 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003428 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003861 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004771 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011919 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004292 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005412 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005478 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003340 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003330 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003623 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004247 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011700 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003488 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005838 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004271 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005043 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004145 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003554 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003671 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003623 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004771 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003488 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005838 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003330 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004247 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004271 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005043 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003554 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006679 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004121 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011919 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004292 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005412 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004145 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003671 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004805 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013949 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003428 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003861 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011700 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005478 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003340 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003825 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003825 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003481 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011460 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003711 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004761 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003328 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005220 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004246 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003366 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004708 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004061 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004853 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003437 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005527 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007902 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003816 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005936 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003838 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003585 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004172 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003717 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011286 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003313 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004745 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003459 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004057 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010317 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003372 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011485 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004086 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005212 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004761 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003481 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011460 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003711 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003328 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005220 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004246 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003366 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004708 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004061 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003682 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004853 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003437 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005527 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007902 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004086 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003717 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003816 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003585 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005936 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003838 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011485 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004172 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011286 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003313 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004745 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003459 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004057 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010317 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003372 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005212 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004977 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006537 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003480 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004710 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005650 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004962 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004545 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007249 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003645 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004977 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006537 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003480 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004710 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006679 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005650 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004805 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003645 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004962 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004545 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6154 %
Double Excitation Contribution (+/-): 0.3788 % / 2.0057 %
||T1||/||T2|| : 6.3982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.946291 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.046795 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.046795 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.044276 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.031825 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.044276 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.031825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274728 7.475722
2 0.319594 8.696607
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274725 7.475645
2 0.319590 8.696483
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.089885010971244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3655 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4758 %
||T1||/||T2|| : 12.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.686540 |
| 7 3 | 1 1 | 51 | | 0.686540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003427 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004598 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004598 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003427 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003878 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003878 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008983 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003265 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004002 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005748 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003692 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004122 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011797 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003552 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005979 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004060 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005193 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003692 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004002 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003552 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005979 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004122 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004060 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005193 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008983 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008770 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003390 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004530 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003238 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010598 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003265 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011797 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005748 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003867 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004135 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003867 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004135 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003446 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011214 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003642 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011214 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003642 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003273 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003273 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008054 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005544 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004083 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004585 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003952 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003649 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004937 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008054 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003870 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005536 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004207 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010778 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003260 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004668 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003507 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003251 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003793 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009947 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003334 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011623 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008005 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004207 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005259 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011623 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011214 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003642 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003446 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011214 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003642 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003273 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003273 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005544 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004083 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004585 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003952 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003649 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004937 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008054 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008054 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011623 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003870 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005536 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008005 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011623 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004207 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004207 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010778 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003260 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004668 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003507 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003251 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003793 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009947 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003334 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005259 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003692 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003692 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010598 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008770 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003390 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004530 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3283 %
Double Excitation Contribution (+/-): 0.1112 % / 0.5605 %
||T1||/||T2|| : 12.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.690248 |
| 7 3 | 1 1 | 51 | | -0.690248 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003407 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004623 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004623 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003407 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003849 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003849 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004236 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014030 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003486 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003895 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004719 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011845 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004295 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005397 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005445 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003331 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003328 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003614 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004185 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011571 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003454 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005795 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004238 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005002 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004139 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003537 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003660 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003614 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004719 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003454 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005795 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003328 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004185 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004238 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005002 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003537 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006549 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004236 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011845 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004295 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005397 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004139 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003660 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004756 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014030 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003486 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003895 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011571 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005445 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003331 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003333 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003836 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003333 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003836 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003459 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011415 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003706 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004749 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003322 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005185 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004218 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003355 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004701 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004056 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003674 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004845 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003421 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005482 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007860 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003820 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005926 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003829 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003576 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004167 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003703 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011182 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003293 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004716 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003412 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003985 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010246 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003351 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011439 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003282 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004080 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005199 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004749 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003459 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011415 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003706 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003322 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005185 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004218 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003355 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004701 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004056 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003674 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004845 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003421 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005482 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007860 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003282 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004080 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003703 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003820 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003576 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005926 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003829 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011439 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004167 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011182 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003293 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004716 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003412 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003985 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010246 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003351 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005199 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004961 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006513 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003465 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004682 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005604 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004961 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004526 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007221 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003620 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004961 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006513 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003465 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004682 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006549 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005604 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004756 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003620 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004961 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004526 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274840 7.478771
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274840 7.478765
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.134635333886493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.1586 % / 0.4752 %
||T1||/||T2|| : 12.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.686536 |
| 7 3 | 1 1 | 51 | | 0.686536 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003426 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004597 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004597 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003426 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003877 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003877 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008968 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003261 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004000 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005743 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003690 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004113 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011781 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003548 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005974 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004054 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005186 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003690 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004000 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003548 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005974 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004113 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004054 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005186 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008968 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008755 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003388 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004526 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003237 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010598 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003261 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011781 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005743 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003866 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004137 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003866 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004137 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003442 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011208 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003641 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011208 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003641 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003272 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003272 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008050 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005538 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004080 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004584 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003950 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003648 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004936 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005543 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008050 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003870 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005535 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004207 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010768 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003257 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004665 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003502 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003248 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003787 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009941 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003331 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011618 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007999 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004207 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005257 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011618 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011208 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003641 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003442 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011208 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003641 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003272 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003272 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005538 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004080 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004584 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003950 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003648 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004936 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008050 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005543 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008050 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011618 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003870 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005535 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007999 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011618 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004207 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004207 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010768 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003257 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004665 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003502 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003248 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003787 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009941 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003331 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005257 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003690 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003690 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010598 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008755 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003388 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004526 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003184
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.872752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3391774053 9.2294866922
2 0.7347441712 19.9934059379
3 0.8207176426 22.3328631019
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.070297493653513
@@ 6 2 -108.674730727820375
@@ 6 3 -108.588757256352622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3694 %
Double Excitation Contribution : 7.6306 %
||T1||/||T2|| : 3.4792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.946241 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167253 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106250 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192218
Printed all double excitations greater than 0.055247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4873 %
Double Excitation Contribution : 7.5127 %
||T1||/||T2|| : 3.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.949875 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095390 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057499 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055293 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055767 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075994 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056908 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.063185 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.069104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4338 %
Double Excitation Contribution : 67.5662 %
||T1||/||T2|| : 0.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.299818 |
| 5 2 | 1 1 | 25 | | -0.115434 |
| 6 1 | 1 2 | 9 | | 0.431743 |
| 6 1 | 1 3 | 17 | | -0.122303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.578194 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.178909 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.470993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.113901
Printed all double excitations greater than 0.164397
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.820718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339302 9.232865
2 0.735093 20.002902
3 0.822204 22.373298
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339299 9.232788
2 0.735084 20.002665
3 0.822162 22.372171
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.587312702195177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4092 %
Double Excitation Contribution : 7.5908 %
||T1||/||T2|| : 3.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.946450 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166713 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105860 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5397 %
Double Excitation Contribution : 7.4603 %
||T1||/||T2|| : 3.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.950188 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.094335 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057358 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055205 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055624 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075870 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056599 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.063050 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9281 %
Double Excitation Contribution : 67.0719 %
||T1||/||T2|| : 0.7007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.305730 |
| 6 1 | 1 2 | 9 | | 0.433133 |
| 6 1 | 1 3 | 17 | | -0.121540 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.576111 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.178170 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.468669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.114766
Printed all double excitations greater than 0.163795
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339504 9.238382
2 0.735637 20.017695
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339503 9.238354
2 0.735634 20.017613
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.673841128304034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4724 %
Double Excitation Contribution : 7.5276 %
||T1||/||T2|| : 3.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.946783 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.165847 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105243 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192325
Printed all double excitations greater than 0.054873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6199 %
Double Excitation Contribution : 7.3801 %
||T1||/||T2|| : 3.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.950669 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.092732 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057163 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055063 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055400 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075667 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056134 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.062837 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340393 9.262562
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340391 9.262522
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.069083482081069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution : 7.2934 %
||T1||/||T2|| : 3.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.948012 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162641 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102949 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192568
Printed all double excitations greater than 0.054013
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.849809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2902081427 7.8969652729
2 0.7176530337 19.5283324284
3 0.7668168311 20.8661474107
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.119266756258881
@@ 6 2 -108.691821865338213
@@ 6 3 -108.642658067862541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3997 %
Double Excitation Contribution (+/-): 0.3000 % / 1.3003 %
||T1||/||T2|| : 7.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.973876 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034414 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060812 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.033157 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6459 %
Double Excitation Contribution (+/-): 0.3514 % / 2.0027 %
||T1||/||T2|| : 6.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.964084 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.065413 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031800 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032350 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.044504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9213 %
Double Excitation Contribution (+/-): 14.9375 % / 66.1412 %
||T1||/||T2|| : 0.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.280315 |
| 5 2 | 1 1 | 25 | | -0.165213 |
| 6 1 | 1 2 | 9 | | 0.257475 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.491395 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.366911 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.579808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.086997
Printed all double excitations greater than 0.180087
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290431 7.903040
2 0.718191 19.542983
3 0.769534 20.940075
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290429 7.902987
2 0.718181 19.542687
3 0.769459 20.938035
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.640016250837022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4101 %
Double Excitation Contribution (+/-): 0.2982 % / 1.2917 %
||T1||/||T2|| : 7.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.973930 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034297 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060512 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032986 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6976 %
Double Excitation Contribution (+/-): 0.3449 % / 1.9575 %
||T1||/||T2|| : 6.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.964267 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.063504 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031494 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032234 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.044009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2442 %
Double Excitation Contribution (+/-): 14.7332 % / 66.0226 %
||T1||/||T2|| : 0.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.287648 |
| 5 2 | 1 1 | 25 | | -0.155594 |
| 6 1 | 1 2 | 9 | | 0.261063 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.490095 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.364240 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.579884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.087736
Printed all double excitations greater than 0.179728
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290559 7.906518
2 0.718491 19.551132
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290559 7.906512
2 0.718490 19.551101
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.690985125171323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.2971 % / 1.2871 %
||T1||/||T2|| : 7.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.973960 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034240 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060359 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032891 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7255 %
Double Excitation Contribution (+/-): 0.3414 % / 1.9331 %
||T1||/||T2|| : 6.5549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.964375 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.062467 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031341 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032174 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.043680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291581 7.934321
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291580 7.934303
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.117894607053032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.2897 % / 1.2514 %
||T1||/||T2|| : 7.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033759 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059106 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032186 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.872752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3391774053 9.2294866922
2 0.7347441712 19.9934059379
3 0.8207176426 22.3328631019
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.070297493653513
@@ 7 2 -108.674730727820375
@@ 7 3 -108.588757256352636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3694 %
Double Excitation Contribution : 7.6306 %
||T1||/||T2|| : 3.4792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.946241 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106250 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167253 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192218
Printed all double excitations greater than 0.055247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4873 %
Double Excitation Contribution : 7.5127 %
||T1||/||T2|| : 3.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.949875 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095390 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057499 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055293 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056908 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.063185 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055767 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075994 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.069104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4338 %
Double Excitation Contribution : 67.5662 %
||T1||/||T2|| : 0.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.299818 |
| 5 3 | 1 1 | 28 | | -0.115434 |
| 7 1 | 1 2 | 9 | | 0.431743 |
| 7 1 | 1 3 | 17 | | -0.122303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.178909 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.578194 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.470993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.113901
Printed all double excitations greater than 0.164397
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.820718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339302 9.232865
2 0.735093 20.002902
3 0.822204 22.373298
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339299 9.232788
2 0.735084 20.002665
3 0.822162 22.372171
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.587312702195192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4092 %
Double Excitation Contribution : 7.5908 %
||T1||/||T2|| : 3.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.946450 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105860 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166713 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5397 %
Double Excitation Contribution : 7.4603 %
||T1||/||T2|| : 3.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.950188 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.094335 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057358 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055205 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056599 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.063050 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055624 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075870 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.068787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9281 %
Double Excitation Contribution : 67.0719 %
||T1||/||T2|| : 0.7007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.305730 |
| 7 1 | 1 2 | 9 | | 0.433133 |
| 7 1 | 1 3 | 17 | | -0.121540 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.178170 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.576111 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.468669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.114766
Printed all double excitations greater than 0.163795
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339504 9.238382
2 0.735637 20.017695
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.735637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339503 9.238354
2 0.735634 20.017613
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.673841128304034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4724 %
Double Excitation Contribution : 7.5276 %
||T1||/||T2|| : 3.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.946783 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105243 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.165847 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192325
Printed all double excitations greater than 0.054873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6199 %
Double Excitation Contribution : 7.3801 %
||T1||/||T2|| : 3.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.950669 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.092732 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057163 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055063 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056134 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.062837 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055400 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075667 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.068234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340393 9.262562
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340391 9.262522
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.069083482081084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution : 7.2934 %
||T1||/||T2|| : 3.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.948012 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102949 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162641 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192568
Printed all double excitations greater than 0.054013
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.849809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2902081427 7.8969652729
2 0.7176530337 19.5283324284
3 0.7668168311 20.8661474107
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.119266756258895
@@ 7 2 -108.691821865338198
@@ 7 3 -108.642658067862541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3997 %
Double Excitation Contribution (+/-): 0.3000 % / 1.3003 %
||T1||/||T2|| : 7.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.973876 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.033157 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060812 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034414 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6459 %
Double Excitation Contribution (+/-): 0.3514 % / 2.0027 %
||T1||/||T2|| : 6.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.964084 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.065413 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031800 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032350 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.044504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9213 %
Double Excitation Contribution (+/-): 14.9375 % / 66.1412 %
||T1||/||T2|| : 0.4831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.280315 |
| 5 3 | 1 1 | 28 | | -0.165213 |
| 7 1 | 1 2 | 9 | | 0.257475 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.366911 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.491395 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.579808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.086997
Printed all double excitations greater than 0.180087
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290431 7.903040
2 0.718191 19.542983
3 0.769534 20.940075
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290429 7.902987
2 0.718181 19.542687
3 0.769459 20.938035
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.640016250837036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4101 %
Double Excitation Contribution (+/-): 0.2982 % / 1.2917 %
||T1||/||T2|| : 7.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.973930 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032986 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060512 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034297 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6976 %
Double Excitation Contribution (+/-): 0.3449 % / 1.9575 %
||T1||/||T2|| : 6.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.964267 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.063504 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031494 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032234 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.044009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2442 %
Double Excitation Contribution (+/-): 14.7332 % / 66.0226 %
||T1||/||T2|| : 0.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.287648 |
| 5 3 | 1 1 | 28 | | -0.155594 |
| 7 1 | 1 2 | 9 | | 0.261063 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.364240 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.490095 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.579884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.087736
Printed all double excitations greater than 0.179728
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290559 7.906518
2 0.718491 19.551132
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290559 7.906512
2 0.718490 19.551101
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.690985125171309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.2971 % / 1.2871 %
||T1||/||T2|| : 7.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.973960 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032891 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060359 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034240 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7255 %
Double Excitation Contribution (+/-): 0.3414 % / 1.9331 %
||T1||/||T2|| : 6.5549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.964375 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.062467 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031341 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032174 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.043680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291581 7.934321
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291580 7.934303
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.117894607053046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.2897 % / 1.2514 %
||T1||/||T2|| : 7.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032186 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059106 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033759 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3542244553 9.6389377509
2 0.3692636229 10.0481743180
3 0.9377966206 25.5187441535
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.055250443654927
@@ 8 2 -109.040211276079219
@@ 8 3 -108.471678278415496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4036 %
Double Excitation Contribution : 2.5964 %
||T1||/||T2|| : 6.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.687082 |
| 7 2 | 1 1 | 10 | | 0.687082 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007008 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007008 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006521 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006521 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008843 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011374 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008166 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008843 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012761 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009533 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018958 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015137 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009656 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012425 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022955 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007461 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009656 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014486 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013854 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006465 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012761 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009533 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012425 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022955 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007461 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009656 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018958 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015137 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009656 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014486 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011374 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008166 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013854 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006465 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007285 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007285 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006504 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022411 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007178 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022411 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007178 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010059 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008713 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009632 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007976 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007559 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009488 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015974 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015974 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007392 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007392 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007241 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007241 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011808 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011808 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008467 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023447 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008467 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011045 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023447 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006504 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022411 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007178 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022411 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007178 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015974 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010059 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008713 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009632 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007976 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007559 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009488 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015974 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007241 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011808 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007392 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007392 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007241 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011808 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023447 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008467 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023447 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008467 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011045 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012761 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011053 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009656 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010091 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009978 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009533 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015704 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006695 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010946 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006585 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007706 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009814 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014486 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018183 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018872 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009656 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011667 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009978 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009533 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011053 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009656 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012761 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007706 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018872 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009656 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010946 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018183 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015704 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006585 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009814 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014486 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006695 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011667 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.006445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8756 %
Double Excitation Contribution : 4.1244 %
||T1||/||T2|| : 4.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683609 |
| 7 2 | 1 1 | 10 | | 0.683609 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073727 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046492 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073727 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2127 %
Double Excitation Contribution : 16.7873 %
||T1||/||T2|| : 2.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.636180 |
| 7 2 | 2 1 | 11 | | 0.636146 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.103588 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.103584 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.107385 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.107381 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.114447 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.095279 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.096868 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.095285 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.114451 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.096872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182442
Printed all double excitations greater than 0.081945
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.937797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354349 9.642314
2 0.369407 10.052068
3 0.937936 25.522542
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.937936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354347 9.642285
2 0.369406 10.052035
3 0.937935 25.522511
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.471539857951512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution : 2.5961 %
||T1||/||T2|| : 6.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.687080 |
| 7 2 | 1 1 | 10 | | 0.687079 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007008 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007008 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006522 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006522 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008844 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011373 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008169 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008844 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012760 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009531 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018963 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015149 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009656 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012429 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022964 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007466 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009656 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014485 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013851 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006468 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012760 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009531 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012429 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022964 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007465 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009656 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018963 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015149 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009656 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014485 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011373 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008169 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013851 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006468 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007288 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007288 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006505 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022407 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007177 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022407 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007177 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010056 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008710 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009633 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007975 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007558 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009487 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015972 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015972 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007390 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007390 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007241 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007241 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011807 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011807 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008466 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023444 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008466 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011043 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023444 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006505 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022407 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007177 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022407 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007177 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015972 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010056 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008710 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009633 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007975 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007558 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009487 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015972 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007241 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011807 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007390 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007390 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007241 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011807 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023444 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008466 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023444 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008466 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011043 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012760 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011066 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009656 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010084 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009969 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009531 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015696 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006694 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010941 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006585 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007688 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009808 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014485 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018175 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018881 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009656 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011660 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009969 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009531 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011066 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009656 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012760 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007688 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018881 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009656 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010941 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018175 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015696 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006585 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009808 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014485 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006694 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011660 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.006445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8802 %
Double Excitation Contribution : 4.1198 %
||T1||/||T2|| : 4.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683620 |
| 7 2 | 1 1 | 10 | | 0.683620 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073593 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046460 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073593 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2763 %
Double Excitation Contribution : 16.7237 %
||T1||/||T2|| : 2.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.636405 |
| 7 2 | 2 1 | 11 | | 0.636375 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.103519 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.103515 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.106908 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.106904 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.114327 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.094964 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.096766 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.094969 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.114331 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.096770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.182512
Printed all double excitations greater than 0.081789
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357866 9.738017
2 0.373416 10.161175
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357847 9.737509
2 0.373395 10.160595
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.036079884092331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4141 %
Double Excitation Contribution : 2.5859 %
||T1||/||T2|| : 6.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.686951 |
| 7 2 | 1 1 | 10 | | 0.686951 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007043 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007043 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006545 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006545 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008853 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011339 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008208 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008853 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012694 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009446 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019155 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015458 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009641 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012575 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023154 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007586 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009641 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014407 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013832 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006545 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012694 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009446 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012575 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023154 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007586 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009641 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019155 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015458 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009641 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014407 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011339 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008208 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013832 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006545 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007341 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007341 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006509 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022297 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007169 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022297 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007169 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009938 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008597 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009590 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007953 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007542 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009458 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015848 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015848 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007352 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007352 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007225 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007225 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011793 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011793 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008455 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023335 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008455 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011005 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023335 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006509 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022297 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007169 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022297 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007169 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015848 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009938 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008597 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009590 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007953 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007542 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009458 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015848 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007225 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011793 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007352 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007352 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007225 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011793 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023335 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008455 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023335 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008455 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011005 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012694 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011456 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009641 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009939 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009657 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009446 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015495 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006665 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010836 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006578 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007109 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009562 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014407 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017988 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019151 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009641 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011475 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009657 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009446 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011456 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009641 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012694 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007109 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019151 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009641 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010836 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017988 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015495 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006578 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009562 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014407 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006665 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011475 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0036 %
Double Excitation Contribution : 3.9964 %
||T1||/||T2|| : 4.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683904 |
| 7 2 | 1 1 | 10 | | 0.683904 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069966 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.045707 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069966 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.045707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039982
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357919 9.739473
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.051555854598888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4141 %
Double Excitation Contribution : 2.5859 %
||T1||/||T2|| : 6.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.686951 |
| 7 2 | 1 1 | 10 | | 0.686951 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007043 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007043 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006545 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006545 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008853 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011339 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008208 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008853 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012694 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009446 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019155 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015458 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009641 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012575 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023154 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007586 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009641 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014407 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013832 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006545 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012694 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009446 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012575 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023154 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007586 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009641 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019155 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015458 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009641 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014407 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011339 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008208 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013832 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006545 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007341 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007341 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006509 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022297 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007169 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022297 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007169 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009938 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008597 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009590 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007953 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007542 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009458 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015848 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015848 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007352 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007352 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007225 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007225 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011793 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011793 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008455 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023335 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008455 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011005 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023335 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006509 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022297 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007169 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022297 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007169 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015848 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009938 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008597 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009590 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007953 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007542 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009458 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015848 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007225 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011793 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007352 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007352 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007225 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011793 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023335 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008455 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023335 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008455 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011005 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012694 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011456 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009641 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009939 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009657 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009446 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015495 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006665 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010836 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006578 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007109 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009562 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014407 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017988 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019151 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009641 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011475 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009657 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009446 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011456 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009641 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012694 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007109 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019151 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009641 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010836 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017988 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015495 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006578 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009562 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014407 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006665 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011475 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006432
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.867576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170795858 8.6281744340
2 0.3466022789 9.4315277804
3 0.7599297566 20.6787405804
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.092395313210517
@@ 8 2 -109.062872620052019
@@ 8 3 -108.649545142363422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3205 %
Double Excitation Contribution (+/-): 0.1133 % / 0.5662 %
||T1||/||T2|| : 12.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690386 |
| 7 2 | 1 1 | 10 | | 0.690386 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003834 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003834 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003402 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003402 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004625 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006790 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003790 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004625 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003629 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005612 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006932 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010202 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009240 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003566 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003629 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006775 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010202 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004841 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009240 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005612 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006932 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006790 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003790 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003566 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003316 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003816 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003316 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003816 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011490 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003714 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003496 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004769 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003330 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005242 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004267 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003372 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004714 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004064 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003687 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004859 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007933 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003455 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005561 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003726 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011365 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003328 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004767 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003813 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005398 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004090 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003591 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005942 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003492 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004108 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010364 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003386 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004557 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003844 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004176 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005219 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011516 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003496 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004769 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011490 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003714 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003330 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007933 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005242 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004267 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003372 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004714 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004064 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003687 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004859 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003455 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005561 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003813 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003591 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005398 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005942 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003726 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003844 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004090 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004557 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011516 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004176 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011365 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003328 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004767 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003492 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004108 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010364 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003386 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005219 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004988 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006554 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005154 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004964 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004297 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005071 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004297 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003492 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004730 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004740 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005503 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003346 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003331 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007277 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004807 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007267 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008844 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006428 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003519 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005874 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004297 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003492 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004730 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006775 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004841 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005154 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004964 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004988 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006554 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007277 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006428 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005503 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003346 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008844 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004740 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003331 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004807 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007267 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003519 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005874 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004297 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7957 %
Double Excitation Contribution (+/-): 0.1399 % / 1.0644 %
||T1||/||T2|| : 9.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691610 |
| 7 2 | 1 1 | 10 | | -0.691610 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037623 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023603 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037623 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2991 %
Double Excitation Contribution (+/-): 0.6729 % / 97.0279 %
||T1||/||T2|| : 0.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.088043 |
| 8 1 | 1 3 | 7 | | -0.117825 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674660 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.030326
Printed all double excitations greater than 0.197687
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.759930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317665 8.644111
2 0.347422 9.453838
3 0.763169 20.766876
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317650 8.643699
2 0.347403 9.453320
3 0.763078 20.764410
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.646396836983925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1128 % / 0.5650 %
||T1||/||T2|| : 12.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690354 |
| 7 2 | 1 1 | 10 | | 0.690354 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003838 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003838 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003403 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003403 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004624 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006778 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003793 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004624 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003626 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005623 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006956 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010190 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009252 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003565 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003626 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006723 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010190 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004821 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009252 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005623 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006956 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006778 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003793 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003565 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003322 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003821 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003322 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003821 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011473 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003712 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003488 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004766 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003329 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005229 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004256 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003369 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004711 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004063 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003684 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004856 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007915 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003452 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005545 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003722 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011322 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003322 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004756 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003814 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005399 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004088 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003588 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005939 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003471 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004078 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010336 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003378 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004550 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003841 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004174 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005215 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011498 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003488 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004766 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011473 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003712 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003329 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007915 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005229 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004256 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003369 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004711 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004063 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003684 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004856 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003452 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005545 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003814 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003588 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005399 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005939 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003722 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003841 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004088 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004550 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011498 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004174 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011322 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003322 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004756 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003471 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004078 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010336 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003378 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005215 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004983 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006545 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005179 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004963 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004285 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005056 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004274 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003485 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004718 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004724 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005489 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003343 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003329 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007218 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004787 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007256 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008818 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006450 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003508 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005858 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004274 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003485 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004718 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006723 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004821 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005179 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004963 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004983 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006545 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007218 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006450 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005489 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003343 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008818 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004724 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003329 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004787 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007256 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003508 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005858 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004285 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8054 %
Double Excitation Contribution (+/-): 0.1394 % / 1.0551 %
||T1||/||T2|| : 9.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691608 |
| 7 2 | 1 1 | 10 | | -0.691608 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037168 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023514 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037168 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3346 %
Double Excitation Contribution (+/-): 0.6683 % / 96.9970 %
||T1||/||T2|| : 0.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.089070 |
| 8 1 | 1 3 | 7 | | -0.118526 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674501 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.030559
Printed all double excitations greater than 0.197652
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319489 8.693730
2 0.349938 9.522298
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319480 8.693499
2 0.349927 9.522011
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.059547435025110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5608 %
||T1||/||T2|| : 12.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690251 |
| 7 2 | 1 1 | 10 | | 0.690251 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003848 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003848 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003407 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003407 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004622 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006742 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003797 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004622 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003614 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005657 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007016 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010156 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009274 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003295 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003614 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006561 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010156 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004761 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009274 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003295 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005657 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007016 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006742 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003797 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003331 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003833 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003331 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003833 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011419 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003707 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003462 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004750 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003324 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005188 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004220 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003357 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004702 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004056 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003675 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004846 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007862 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003422 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005485 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003706 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011189 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003295 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004717 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003819 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005400 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003281 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004080 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003576 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005928 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003415 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003992 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010251 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003353 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004528 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003830 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004167 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005200 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011442 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003462 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004750 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011419 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003707 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003324 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007862 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005188 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004220 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003357 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004702 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004056 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003675 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004846 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003422 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005485 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003819 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003576 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005400 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005928 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003281 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003706 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003830 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004080 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004528 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011442 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004167 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011189 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003295 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004717 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003415 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003992 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010251 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003353 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005200 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004962 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006515 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005244 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004960 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004241 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005006 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004190 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003467 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004684 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004672 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005447 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003331 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003327 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007032 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004723 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007223 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008735 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006508 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003455 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005796 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004190 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003467 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004684 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006561 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004761 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005244 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004960 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004962 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006515 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007032 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006508 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005447 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003331 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008735 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004672 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003327 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004723 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007223 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003455 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005796 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004241 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8350 %
Double Excitation Contribution (+/-): 0.1376 % / 1.0274 %
||T1||/||T2|| : 9.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691606 |
| 7 2 | 1 1 | 10 | | -0.691606 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035829 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023231 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035829 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021587
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319581 8.696249
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319581 8.696240
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.089893966095289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5608 %
||T1||/||T2|| : 12.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690251 |
| 7 2 | 1 1 | 10 | | 0.690251 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003848 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003848 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003407 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003407 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004622 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006742 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003797 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004622 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003614 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005657 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007016 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010156 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009274 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003295 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003614 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006561 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010156 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004761 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009274 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003295 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005657 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007016 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006742 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003797 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003331 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003833 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003331 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003833 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011419 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003707 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003462 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004750 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003324 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005188 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004220 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003357 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004702 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004056 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003675 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004846 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007862 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003422 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005485 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003706 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011189 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003295 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004717 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003819 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005400 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003281 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004080 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003576 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005928 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003415 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003992 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010251 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003353 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004528 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003830 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004167 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005200 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011442 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003462 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004750 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011419 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003707 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003324 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007862 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005188 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004220 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003357 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004702 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004056 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003675 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004846 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003422 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005485 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003819 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003576 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005400 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005928 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003281 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003706 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003830 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004080 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004528 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011442 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004167 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011189 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003295 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004717 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003415 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003992 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010251 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003353 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005200 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004962 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006515 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005244 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004960 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004241 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005006 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004190 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003467 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004684 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004672 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005447 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003331 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003327 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007032 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004723 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007223 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008735 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006508 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003455 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005796 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004190 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003467 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004684 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006561 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004761 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005244 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004960 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004962 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006515 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007032 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006508 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005447 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003331 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008735 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004672 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003327 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004723 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007223 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003455 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005796 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004241 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9809409155
Total MP2 energy: -109.3917117898
Total CC2 energy: -109.3990637877
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6692435 | 18.21104 | 146881.963 | 94.56 |
| ^1Ag | 2 | 0.7881512 | 21.44668 | 172979.184 | 96.31 |
| ^1Ag | 3 | 0.8095956 | 22.03022 | 177685.694 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6248638 | 17.00341 | 137141.743 | 98.40 |
| ^3Ag | 2 | 0.7478886 | 20.35108 | 164142.580 | 98.93 |
| ^3Ag | 3 | 0.7817728 | 21.27312 | 171579.287 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5162511 | 14.04791 | 113304.029 | 92.51 |
| ^1B3u | 2 | 0.7151374 | 19.45988 | 156954.507 | 96.97 |
| ^1B3u | 3 | 0.7567989 | 20.59355 | 166098.157 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4209546 | 11.45476 | 92388.852 | 98.42 |
| ^3B3u | 2 | 0.6880747 | 18.72347 | 151014.942 | 99.08 |
| ^3B3u | 3 | 0.7501047 | 20.41139 | 164628.956 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5162511 | 14.04791 | 113304.029 | 92.51 |
| ^1B2u | 2 | 0.7151374 | 19.45988 | 156954.507 | 96.97 |
| ^1B2u | 3 | 0.7567989 | 20.59355 | 166098.157 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4209546 | 11.45476 | 92388.852 | 98.42 |
| ^3B2u | 2 | 0.6880747 | 18.72347 | 151014.942 | 99.08 |
| ^3B2u | 3 | 0.7501047 | 20.41139 | 164628.956 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8120128 | 22.09599 | 178216.207 | 96.54 |
| ^1B1g | 2 | 0.8166837 | 22.22309 | 179241.342 | 96.83 |
| ^1B1g | 3 | 1.2065654 | 32.83232 | 264810.505 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7995039 | 21.75561 | 175470.831 | 99.12 |
| ^3B1g | 2 | 0.8172792 | 22.23930 | 179372.059 | 98.99 |
| ^3B1g | 3 | 1.1995976 | 32.64271 | 263281.241 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3947948 | 10.74291 | 86647.434 | 97.78 |
| ^1B1u | 2 | 0.5810194 | 15.81034 | 127519.011 | 97.29 |
| ^1B1u | 3 | 0.6822704 | 18.56552 | 149741.048 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2940758 | 8.00221 | 64542.170 | 99.51 |
| ^3B1u | 2 | 0.3359109 | 9.14060 | 73723.914 | 99.48 |
| ^3B1u | 3 | 0.6536621 | 17.78705 | 143462.250 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3442063 | 9.36633 | 75544.543 | 95.29 |
| ^1B2g | 2 | 0.7601591 | 20.68498 | 166835.630 | 96.50 |
| ^1B2g | 3 | 0.8786304 | 23.90875 | 192837.075 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2972808 | 8.08942 | 65245.592 | 98.81 |
| ^3B2g | 2 | 0.7413206 | 20.17236 | 162701.062 | 98.97 |
| ^3B2g | 3 | 0.8663679 | 23.57507 | 190145.775 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3442063 | 9.36633 | 75544.543 | 95.29 |
| ^1B3g | 2 | 0.7601591 | 20.68498 | 166835.630 | 96.50 |
| ^1B3g | 3 | 0.8786304 | 23.90875 | 192837.075 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2972808 | 8.08942 | 65245.592 | 98.81 |
| ^3B3g | 2 | 0.7413206 | 20.17236 | 162701.062 | 98.97 |
| ^3B3g | 3 | 0.8663679 | 23.57507 | 190145.775 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3740519 | 10.17847 | 82094.891 | 98.14 |
| ^1Au | 2 | 0.3947946 | 10.74291 | 86647.402 | 97.78 |
| ^1Au | 3 | 0.9765547 | 26.57341 | 214328.990 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3359111 | 9.14061 | 73723.965 | 99.48 |
| ^3Au | 2 | 0.3726454 | 10.14020 | 81786.209 | 99.31 |
| ^3Au | 3 | 0.9659055 | 26.28363 | 211991.749 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7298203163
2 ^1Ag -108.6109126241
3 ^1Ag -108.5894681908
1 ^3Ag -108.7742000254
2 ^3Ag -108.6511751569
3 ^3Ag -108.6172910262
1 ^1B3u -108.8828126410
2 ^1B3u -108.6839264285
3 ^1B3u -108.6422648920
1 ^3B3u -108.9781092020
2 ^3B3u -108.7109890756
3 ^3B3u -108.6489590637
1 ^1B2u -108.8828126410
2 ^1B2u -108.6839264285
3 ^1B2u -108.6422648920
1 ^3B2u -108.9781092020
2 ^3B2u -108.7109890756
3 ^3B2u -108.6489590637
1 ^1B1g -108.5870509915
2 ^1B1g -108.5823801335
3 ^1B1g -108.1924983394
1 ^3B1g -108.5995598490
2 ^3B1g -108.5817845430
3 ^3B1g -108.1994661771
1 ^1B1u -109.0042690254
2 ^1B1u -108.8180444183
3 ^1B1u -108.7167933677
1 ^3B1u -109.1049880186
2 ^3B1u -109.0631529143
3 ^3B1u -108.7454016735
1 ^1B2g -109.0548575202
2 ^1B2g -108.6389047184
3 ^1B2g -108.5204334182
1 ^3B2g -109.1017829923
2 ^3B2g -108.6577431978
3 ^3B2g -108.5326958802
1 ^1B3g -109.0548575202
2 ^1B3g -108.6389047184
3 ^1B3g -108.5204334182
1 ^3B3g -109.1017829923
2 ^3B3g -108.6577431978
3 ^3B3g -108.5326958802
1 ^1Au -109.0250119364
2 ^1Au -109.0042691723
3 ^1Au -108.4225090469
1 ^3Au -109.0631526848
2 ^3Au -109.0264183977
3 ^3Au -108.4331582976
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3990637877
Total CCSD energy: -109.3887759946
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6742479 | 18.34722 | 147980.299 | 93.21 |
| ^1Ag | 2 | 0.7401268 | 20.13988 | 162439.065 | 19.38 |
| ^1Ag | 3 | 0.7872887 | 21.42321 | 172789.892 | 86.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6288551 | 17.11202 | 138017.747 | 98.48 |
| ^3Ag | 2 | 0.7446599 | 20.26323 | 163433.948 | 98.59 |
| ^3Ag | 3 | 0.7693502 | 20.93508 | 168852.858 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5021872 | 13.66521 | 110217.352 | 85.60 |
| ^1B3u | 2 | 0.7033476 | 19.13906 | 154366.948 | 95.75 |
| ^1B3u | 3 | 0.7572415 | 20.60559 | 166195.293 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4154416 | 11.30474 | 91178.890 | 97.99 |
| ^3B3u | 2 | 0.6776705 | 18.44035 | 148731.488 | 98.91 |
| ^3B3u | 3 | 0.7303043 | 19.87259 | 160283.266 | 74.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5021872 | 13.66521 | 110217.352 | 85.60 |
| ^1B2u | 2 | 0.7033476 | 19.13906 | 154366.948 | 95.75 |
| ^1B2u | 3 | 0.7572415 | 20.60559 | 166195.293 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4154416 | 11.30474 | 91178.890 | 97.99 |
| ^3B2u | 2 | 0.6776705 | 18.44035 | 148731.488 | 98.91 |
| ^3B2u | 3 | 0.7303043 | 19.87259 | 160283.266 | 74.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7848847 | 21.35780 | 172262.270 | 86.31 |
| ^1B1g | 2 | 0.7951452 | 21.63700 | 174514.198 | 91.53 |
| ^1B1g | 3 | 0.8102985 | 22.04934 | 177839.965 | 1.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7436649 | 20.23615 | 163215.584 | 15.12 |
| ^3B1g | 2 | 0.7831378 | 21.31026 | 171878.874 | 96.94 |
| ^3B1g | 3 | 0.7849190 | 21.35873 | 172269.815 | 76.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3786991 | 10.30493 | 83114.850 | 96.44 |
| ^1B1u | 2 | 0.5809476 | 15.80839 | 127503.269 | 96.43 |
| ^1B1u | 3 | 0.6909121 | 18.80068 | 151637.683 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2739273 | 7.45394 | 60120.094 | 99.43 |
| ^3B1u | 2 | 0.3208035 | 8.72951 | 70408.225 | 99.38 |
| ^3B1u | 3 | 0.6569838 | 17.87744 | 144191.268 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3427136 | 9.32571 | 75216.945 | 94.19 |
| ^1B2g | 2 | 0.7475991 | 20.34321 | 164079.032 | 94.70 |
| ^1B2g | 3 | 0.8727519 | 23.74879 | 191546.901 | 82.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2933750 | 7.98314 | 64388.380 | 98.73 |
| ^3B2g | 2 | 0.7293809 | 19.84746 | 160080.599 | 98.57 |
| ^3B2g | 3 | 0.8498094 | 23.12449 | 186511.611 | 88.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3427136 | 9.32571 | 75216.945 | 94.19 |
| ^1B3g | 2 | 0.7475991 | 20.34321 | 164079.032 | 94.70 |
| ^1B3g | 3 | 0.8727519 | 23.74879 | 191546.901 | 82.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2933750 | 7.98314 | 64388.380 | 98.73 |
| ^3B3g | 2 | 0.7293809 | 19.84746 | 160080.599 | 98.57 |
| ^3B3g | 3 | 0.8498094 | 23.12449 | 186511.611 | 88.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3617300 | 9.84317 | 79390.558 | 97.52 |
| ^1Au | 2 | 0.3786992 | 10.30493 | 83114.860 | 96.44 |
| ^1Au | 3 | 0.9535089 | 25.94630 | 209271.008 | 89.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3208036 | 8.72951 | 70408.249 | 99.38 |
| ^3Au | 2 | 0.3550552 | 9.66154 | 77925.599 | 99.00 |
| ^3Au | 3 | 0.8675758 | 23.60794 | 190410.882 | 3.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7145281333
2 ^1Ag -108.6486491494
3 ^1Ag -108.6014873127
1 ^3Ag -108.7599208647
2 ^3Ag -108.6441161296
3 ^3Ag -108.6194257593
1 ^1B3u -108.8865887814
2 ^1B3u -108.6854284226
3 ^1B3u -108.6315345172
1 ^3B3u -108.9733343990
2 ^3B3u -108.7111054652
3 ^3B3u -108.6584716903
1 ^1B2u -108.8865887814
2 ^1B2u -108.6854284226
3 ^1B2u -108.6315345172
1 ^3B2u -108.9733343990
2 ^3B2u -108.7111054652
3 ^3B2u -108.6584716903
1 ^1B1g -108.6038913323
2 ^1B1g -108.5936307943
3 ^1B1g -108.5784774860
1 ^3B1g -108.6451110698
2 ^3B1g -108.6056382166
3 ^3B1g -108.6038569553
1 ^1B1u -109.0100768702
2 ^1B1u -108.8078283482
3 ^1B1u -108.6978638695
1 ^3B1u -109.1148486879
2 ^3B1u -109.0679725120
3 ^3B1u -108.7317922310
1 ^1B2g -109.0460623749
2 ^1B2g -108.6411769104
3 ^1B2g -108.5160240873
1 ^3B2g -109.0954009477
2 ^3B2g -108.6593951112
3 ^3B2g -108.5389665574
1 ^1B3g -109.0460623749
2 ^1B3g -108.6411769104
3 ^1B3g -108.5160240873
1 ^3B3g -109.0954009477
2 ^3B3g -108.6593951112
3 ^3B3g -108.5389665574
1 ^1Au -109.0270459932
2 ^1Au -109.0100768222
3 ^1Au -108.4352671150
1 ^3Au -109.0679724028
2 ^3Au -109.0337208356
3 ^3Au -108.5212001718
Total SCF energy: -108.9809409155
Total RSTAR energy: -109.3887759946
Total CC3 energy: -109.4094748990
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6513421 | 17.72392 | 142953.063 | 16.01 |
| ^1Ag | 2 | 0.6703452 | 18.24102 | 147123.769 | 83.41 |
| ^1Ag | 3 | 0.7246444 | 19.71858 | 159041.053 | 10.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6241480 | 16.98393 | 136984.657 | 98.06 |
| ^3Ag | 2 | 0.7391602 | 20.11357 | 162226.907 | 98.00 |
| ^3Ag | 3 | 0.7598081 | 20.67543 | 166758.598 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4915298 | 13.37521 | 107878.328 | 76.86 |
| ^1B3u | 2 | 0.6920505 | 18.83165 | 151887.534 | 93.83 |
| ^1B3u | 3 | 0.7099641 | 19.31911 | 155819.109 | 22.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4133667 | 11.24828 | 90723.513 | 97.10 |
| ^3B3u | 2 | 0.6362457 | 17.31312 | 139639.779 | 8.36 |
| ^3B3u | 3 | 0.6682825 | 18.18489 | 146671.061 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4915298 | 13.37521 | 107878.328 | 76.86 |
| ^1B2u | 2 | 0.6920505 | 18.83165 | 151887.534 | 93.83 |
| ^1B2u | 3 | 0.7099641 | 19.31911 | 155819.109 | 22.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4133667 | 11.24828 | 90723.513 | 97.10 |
| ^3B2u | 2 | 0.6362457 | 17.31312 | 139639.779 | 8.36 |
| ^3B2u | 3 | 0.6682825 | 18.18489 | 146671.061 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6965977 | 18.95539 | 152885.526 | 0.54 |
| ^1B1g | 2 | 0.7650954 | 20.81931 | 167919.032 | 65.59 |
| ^1B1g | 3 | 0.7769663 | 21.14233 | 170524.394 | 74.68 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6571183 | 17.88110 | 144220.793 | 1.88 |
| ^3B1g | 2 | 0.6691047 | 18.20727 | 146851.511 | 0.09 |
| ^3B1g | 3 | 0.7099991 | 19.32006 | 155826.787 | 10.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3733942 | 10.16057 | 81950.561 | 96.00 |
| ^1B1u | 2 | 0.5536001 | 15.06423 | 121501.182 | 96.00 |
| ^1B1u | 3 | 0.6852256 | 18.64594 | 150389.641 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2748396 | 7.47877 | 60320.312 | 99.37 |
| ^3B1u | 2 | 0.3195899 | 8.69648 | 70141.872 | 99.33 |
| ^3B1u | 3 | 0.6508109 | 17.70946 | 142836.472 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3403914 | 9.26252 | 74707.280 | 92.71 |
| ^1B2g | 2 | 0.7356338 | 20.01761 | 161452.949 | 92.62 |
| ^1B2g | 3 | 0.8221622 | 22.37217 | 180443.743 | 32.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2915803 | 7.93430 | 63994.476 | 98.46 |
| ^3B2g | 2 | 0.7184898 | 19.55110 | 157690.277 | 97.73 |
| ^3B2g | 3 | 0.7694586 | 20.93803 | 168876.652 | 19.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3403914 | 9.26252 | 74707.280 | 92.71 |
| ^1B3g | 2 | 0.7356338 | 20.01761 | 161452.949 | 92.62 |
| ^1B3g | 3 | 0.8221622 | 22.37217 | 180443.743 | 32.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2915803 | 7.93430 | 63994.476 | 98.46 |
| ^3B3g | 2 | 0.7184898 | 19.55110 | 157690.277 | 97.73 |
| ^3B3g | 3 | 0.7694586 | 20.93803 | 168876.652 | 19.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3579190 | 9.73947 | 78554.150 | 97.41 |
| ^1Au | 2 | 0.3733950 | 10.16060 | 81950.732 | 96.00 |
| ^1Au | 3 | 0.9379350 | 25.52251 | 205852.945 | 83.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3195809 | 8.69624 | 70139.907 | 99.33 |
| ^3Au | 2 | 0.3499275 | 9.52201 | 76800.200 | 98.83 |
| ^3Au | 3 | 0.7630781 | 20.76441 | 167476.275 | 2.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7581328111
2 ^1Ag -108.7391296770
3 ^1Ag -108.6848305374
1 ^3Ag -108.7853268707
2 ^3Ag -108.6703147184
3 ^3Ag -108.6496668149
1 ^1B3u -108.9179450655
2 ^1B3u -108.7174243681
3 ^1B3u -108.6995107944
1 ^3B3u -108.9961081524
2 ^3B3u -108.7732292475
3 ^3B3u -108.7411923680
1 ^1B2u -108.9179450655
2 ^1B2u -108.7174243681
3 ^1B2u -108.6995107944
1 ^3B2u -108.9961081524
2 ^3B2u -108.7732292475
3 ^3B2u -108.7411923680
1 ^1B1g -108.7128771803
2 ^1B1g -108.6443794852
3 ^1B1g -108.6325085845
1 ^3B1g -108.7523566111
2 ^3B1g -108.7403701767
3 ^3B1g -108.6994758098
1 ^1B1u -109.0360806653
2 ^1B1u -108.8558747728
3 ^1B1u -108.7242492714
1 ^3B1u -109.1346353339
2 ^3B1u -109.0898850110
3 ^3B1u -108.7586640396
1 ^1B2g -109.0690834821
2 ^1B2g -108.6738411283
3 ^1B2g -108.5873127022
1 ^3B2g -109.1178946071
2 ^3B2g -108.6909851252
3 ^3B2g -108.6400162508
1 ^1B3g -109.0690834821
2 ^1B3g -108.6738411283
3 ^1B3g -108.5873127022
1 ^3B3g -109.1178946071
2 ^3B3g -108.6909851252
3 ^3B3g -108.6400162508
1 ^1Au -109.0515558546
2 ^1Au -109.0360798841
3 ^1Au -108.4715398580
1 ^3Au -109.0898939661
2 ^3Au -109.0595474350
3 ^3Au -108.6463968370
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11720.739 3445.078
Date and time (Linux) : Wed Oct 9 09:30:27 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 15 minutes 22 seconds
Total wall time used in DALTON: 57 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 09:30:27 2019
Host name : nazare086.cluster
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