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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:30:52 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 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 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 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
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:30:52 2019
Host name : nazare078.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
-Implicit frozen core calculation
-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 -108.623620001 2.01D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012615
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.800705682 3.42D-01 -1.77D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009314
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.806589509 7.72D-02 -5.88D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011467
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.807120103 1.65D-02 -5.31D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010789
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.807147988 3.18D-03 -2.79D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010915
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.807149090 3.76D-04 -1.10D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010886
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.807149102 3.53D-05 -1.21D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010888
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.807149102 6.02D-06 -1.35D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010888
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.807149102 5.74D-07 -4.09D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.807149102079 5.74D-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 -15.76284703 -1.29258337 -0.59908316 0.38930177 0.57698410
1.07439946 1.64448233 1.92657222 2.86463010 3.83239291
4.06162889 4.73658997 5.61830860 6.29890268 8.36956081
11.65398877
2 B3u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503
4.08064662 5.05438241 5.44374653
3 B2u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503
4.08064662 5.05438241 5.44374653
4 B1g 1.07439946 3.83239291 4.73658997
5 B1u -15.76177118 -0.86007477 0.34293910 0.57375279 0.82133899
1.41441208 1.80863713 1.99153199 4.16050127 4.67506525
4.71177205 4.93969044 6.14421506 8.91995049 11.01451007
11.83479170
6 B2g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953
4.96913675 5.67720539 6.01321885
7 B3g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953
4.96913675 5.67720539 6.01321885
8 Au 1.41441208 4.67506525 4.93969044
E(LUMO) : 0.04423474 au (symmetry 6)
- E(HOMO) : -0.51811521 au (symmetry 3)
------------------------------------------
gap : 0.56234995 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.154 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.807149102079
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.653302948233
@ Final gradient norm: 0.000000574493
Date and time (Linux) : Wed Oct 9 09:30:52 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0097 0.0041 0.0240 -0.0419 -0.0000 -0.2572
2 N :s -0.0096 0.6297 0.2342 -0.2211 -0.1224 -0.0000 -1.3108
3 N :s 0.0028 0.0031 -0.0069 -0.5693 -0.0470 0.0000 0.7530
4 N :s 0.0004 -0.0940 0.1502 2.2668 0.0096 0.0000 -1.3250
5 N :pz -0.0039 -0.2111 0.6756 -0.1191 0.0046 -0.0000 0.1468
6 N :pz 0.0028 0.0157 -0.0302 -0.0797 1.0021 -0.0000 -0.7004
7 N :pz 0.0011 0.0475 -0.0525 0.0463 -1.1310 0.0000 0.5860
8 N :dxx 0.0007 -0.0018 0.0019 -0.0619 0.0048 0.0062 0.0987
9 N :dyy 0.0007 -0.0018 0.0019 -0.0619 0.0048 -0.0062 0.0987
10 N :dzz 0.0010 0.0076 -0.0088 -0.0656 -0.0160 0.0000 0.0905
11 N :dxx 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 -0.3242 0.8327
12 N :dyy 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 0.3242 0.8327
13 N :dzz 0.0014 0.0121 -0.0212 -0.4331 -0.0526 0.0000 0.2146
14 N :fxxz -0.0001 0.0003 0.0003 -0.0006 -0.0655 0.0063 0.0392
15 N :fyyz -0.0001 0.0003 0.0003 -0.0006 -0.0655 -0.0063 0.0392
16 N :fzzz -0.0001 -0.0027 0.0030 0.0075 -0.0650 0.0000 0.0358
Orbital 8 9 10 11 12 13
1 N :s 0.5352 -0.0467 -0.0000 0.0452 0.0000 0.0934
2 N :s 2.5377 -0.2604 -0.0000 -0.0803 0.0000 0.4484
3 N :s -0.5744 -0.0063 0.0000 0.0252 -0.0000 0.0149
4 N :s 0.1297 0.1469 0.0000 -0.2855 0.0000 -0.2913
5 N :pz 0.5050 3.0371 -0.0000 0.6649 -0.0000 0.5046
6 N :pz -1.1890 -4.3700 -0.0000 -0.0919 0.0000 -3.4814
7 N :pz 0.3307 -0.3407 -0.0000 -0.1188 -0.0000 0.5028
8 N :dxx -0.0913 0.0055 0.0083 -0.1346 -0.4112 -0.1924
9 N :dyy -0.0913 0.0055 -0.0083 -0.1346 0.4112 -0.1924
10 N :dzz -0.0920 -0.0174 -0.0000 0.3061 -0.0000 0.3314
11 N :dxx -0.3516 0.0086 -0.0460 0.2106 0.1879 0.1543
12 N :dyy -0.3516 0.0086 0.0460 0.2106 -0.1879 0.1543
13 N :dzz -0.8288 0.0989 0.0000 -0.1093 0.0000 -0.2516
14 N :fxxz 0.0795 0.2343 -0.3305 0.0698 0.0027 0.4229
15 N :fyyz 0.0795 0.2343 0.3305 0.0698 -0.0027 0.4229
16 N :fzzz 0.0572 0.3389 0.0000 -0.1742 0.0000 0.5261
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034
2 N :px -0.0168 -1.0998 0.1940 4.7660 -0.6575 0.0000 -0.4574
3 N :px 0.0220 0.8561 -0.1128 0.4257 0.0733 0.0000 0.0178
4 N :dxz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950
5 N :dxz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806
6 N :fxxx 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037
7 N :fxyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037
8 N :fxzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109
Orbital 8
1 N :px -0.8498
2 N :px 4.7810
3 N :px -0.2274
4 N :dxz 0.0230
5 N :dxz 0.0318
6 N :fxxx -0.7008
7 N :fxyy -0.7008
8 N :fxzz -0.6222
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034
2 N :py -0.0168 -1.0998 0.1940 4.7660 -0.6575 -0.0000 -0.4574
3 N :py 0.0220 0.8561 -0.1128 0.4257 0.0733 -0.0000 0.0178
4 N :dyz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950
5 N :dyz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806
6 N :fxxy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037
7 N :fyyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037
8 N :fyzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109
Orbital 8
1 N :py -0.8498
2 N :py 4.7810
3 N :py -0.2274
4 N :dyz 0.0230
5 N :dyz 0.0318
6 N :fxxy -0.7008
7 N :fyyy -0.7008
8 N :fyzz -0.6222
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0125 -0.0166 0.8224
2 N :dxy 0.6485 0.0920 -0.3757
3 N :fxyz -0.0126 0.6610 -0.0054
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7038 0.0021 0.0114 -0.0151 0.1457 -0.0000 -0.2255
2 N :s -0.0131 0.6996 -0.3583 0.0090 0.8075 -0.0000 -1.1594
3 N :s 0.0037 0.0122 -0.1242 -0.4997 0.8101 -0.0000 0.6969
4 N :s -0.0023 0.0016 -1.4564 2.8416 -9.4390 0.0000 0.8909
5 N :pz -0.0051 0.2480 0.3814 -0.6904 -0.4300 -0.0000 -0.7425
6 N :pz 0.0083 -0.0233 -0.0549 -0.0799 -0.0993 0.0000 -0.4404
7 N :pz 0.0034 -0.0272 1.6659 0.0929 4.0483 -0.0000 -1.1504
8 N :dxx 0.0009 0.0022 -0.0219 -0.0498 0.0692 0.0065 0.0914
9 N :dyy 0.0009 0.0022 -0.0219 -0.0498 0.0692 -0.0065 0.0914
10 N :dzz 0.0009 -0.0010 0.0004 -0.0535 0.0872 -0.0000 0.0611
11 N :dxx 0.0018 0.0051 -0.0642 -0.3395 0.7002 -0.3995 0.3642
12 N :dyy 0.0018 0.0051 -0.0642 -0.3395 0.7002 0.3995 0.3642
13 N :dzz 0.0002 0.0021 -0.1978 -0.5403 0.3333 -0.0000 1.4554
16 N :fzzz -0.0002 0.0008 0.0195 0.0181 0.0431 -0.0000 -0.0659
Orbital 8 9 10 11 12
1 N :s 0.3338 -0.0566 0.0000 0.0245 0.0000
2 N :s 1.7988 -0.2859 0.0000 0.2677 0.0000
3 N :s -1.0644 0.3880 0.0000 0.0594 0.0000
4 N :s 6.7625 -0.2973 -0.0000 2.6054 -0.0000
5 N :pz -0.3499 2.3755 0.0000 0.8148 0.0000
6 N :pz 0.0491 -4.0979 -0.0000 -0.5165 -0.0000
7 N :pz -2.5035 -0.7648 0.0000 -1.8359 0.0000
8 N :dxx -0.1227 0.0180 -0.2501 0.1730 -0.3374
9 N :dyy -0.1227 0.0180 0.2501 0.1730 0.3374
10 N :dzz -0.1334 0.0715 0.0000 -0.3310 0.0000
11 N :dxx -1.1666 0.2262 0.0923 -0.2725 0.2417
12 N :dyy -1.1666 0.2262 -0.0923 -0.2725 -0.2417
13 N :dzz -0.2723 0.7359 0.0000 0.8529 0.0000
14 N :fxxz -0.0139 -0.0212 0.3006 -0.0788 -0.2503
15 N :fyyz -0.0139 -0.0212 -0.3006 -0.0788 0.2503
16 N :fzzz -0.0374 0.3151 0.0000 -0.3350 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632
2 N :px -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370
3 N :px 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953
4 N :dxz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581
5 N :dxz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654
6 N :fxxx 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875
7 N :fxyy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875
8 N :fxzz 0.0058 0.0782 -0.0405 -0.3818 -0.0000 -0.0965 -0.9072
Orbital 8
1 N :px -1.6385
2 N :px 5.0813
3 N :px 0.1552
4 N :dxz 0.1103
5 N :dxz -0.8877
6 N :fxxx -0.6745
7 N :fxyy -0.6745
8 N :fxzz 0.0125
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632
2 N :py -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370
3 N :py 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953
4 N :dyz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581
5 N :dyz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654
6 N :fxxy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875
7 N :fyyy 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875
8 N :fyzz 0.0058 0.0782 -0.0405 -0.3818 0.0000 -0.0965 -0.9072
Orbital 8
1 N :py -1.6385
2 N :py 5.0813
3 N :py 0.1552
4 N :dyz 0.1103
5 N :dyz -0.8877
6 N :fxxy -0.6745
7 N :fyyy -0.6745
8 N :fyzz 0.0125
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0130 -0.5001 0.6747
2 N :dxy 0.7989 0.1845 -0.4833
3 N :fxyz 0.0101 0.6011 0.5006
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:30:52 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7628
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7618
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2826278258204979
Iter. 1: Coupled cluster CC2 energy : -109.2814991894166212
Iter. 2: Coupled cluster CC2 energy : -109.2994608585762677
Iter. 3: Coupled cluster CC2 energy : -109.3039271452284282
Iter. 4: Coupled cluster CC2 energy : -109.3038995988662236
Iter. 5: Coupled cluster CC2 energy : -109.3039162730862728
Iter. 6: Coupled cluster CC2 energy : -109.3039251427574357
Iter. 7: Coupled cluster CC2 energy : -109.3039265794405992
Iter. 8: Coupled cluster CC2 energy : -109.3039266700524763
Iter. 9: Coupled cluster CC2 energy : -109.3039264870975131
Iter. 10: Coupled cluster CC2 energy : -109.3039265061502618
Iter. 11: Coupled cluster CC2 energy : -109.3039264826082189
Iter. 12: Coupled cluster CC2 energy : -109.3039264805661759
CC2 energy converged to within 0.10D-07 is -109.303926480566
Final 2-norm of the CC vector function: 3.33932060D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total MP2 energy: -109.2826278258
Total CC2 energy: -109.3039264806
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6375459282 17.3485072038
2 0.7348278196 19.9956821265
3 0.7708524971 20.9759634689
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.666380552365027
@@ 1 2 -108.569098660995024
@@ 1 3 -108.533073983427286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2343 %
Double Excitation Contribution : 6.7657 %
||T1||/||T2|| : 3.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.952898 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | 4249 | -0.052792 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.114781 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.114781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2001 %
Double Excitation Contribution : 10.7999 %
||T1||/||T2|| : 2.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.895315 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.081616 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.077472 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.154862 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.077472 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.154862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7400 %
Double Excitation Contribution : 7.2600 %
||T1||/||T2|| : 3.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.678117 |
| 3 3 | 1 1 | 34 | | -0.678117 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.114764 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.099160 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.114764 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.099160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053889
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059256216 16.4880748922
2 0.6923697784 18.8403400560
3 0.7539532724 20.5161121710
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.698000858960242
@@ 1 2 -108.611556702145535
@@ 1 3 -108.549973208187751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.8383 % / 1.4608 %
||T1||/||T2|| : 6.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.966762 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041762 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041762 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.034262 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.054843 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.054843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2061 %
Double Excitation Contribution (+/-): 1.0283 % / 1.7656 %
||T1||/||T2|| : 5.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.243263 |
| 3 3 | 1 1 | 34 | | -0.243263 |
| 5 5 | 1 1 | 41 | | -0.859939 |
| 5 5 | 2 1 | 42 | | 0.246604 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.036659 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.050187 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.060921 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.036659 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.050187 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8916 %
Double Excitation Contribution (+/-): 1.1297 % / 0.9787 %
||T1||/||T2|| : 6.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.641597 |
| 3 3 | 1 1 | 34 | | 0.641597 |
| 5 5 | 1 1 | 41 | | -0.292403 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | 0.031225 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | 0.031225 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.079936 |
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | -0.033524 |
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | -0.033524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4721454209 12.8477304502
2 0.6659919219 18.1225620679
3 0.7511028938 20.4385494245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.831781059696894
@@ 2 2 -108.637934558652489
@@ 2 3 -108.552823586762699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4280 %
Double Excitation Contribution : 13.5720 %
||T1||/||T2|| : 2.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.915044 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211514 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.171917 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.109104 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.083183 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.080056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185933
Printed all double excitations greater than 0.073680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2726 %
Double Excitation Contribution : 3.7274 %
||T1||/||T2|| : 5.0822
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 | 15 | | 0.978740 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.066417 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047020 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.054921 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.042261 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.058830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5661 %
Double Excitation Contribution : 7.4339 %
||T1||/||T2|| : 3.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.946139 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.068951 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.059613 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.088023 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.075204 |
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.058553 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.100655 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.098965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910288123 10.6404352479
2 0.6410912776 17.4449810698
3 0.7415889665 20.1796622922
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.912897668292473
@@ 2 2 -108.662835202916895
@@ 2 3 -108.562337514107995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1755 %
Double Excitation Contribution (+/-): 0.7193 % / 2.1052 %
||T1||/||T2|| : 5.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.973258 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.058751 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.058100 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.076353 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.038381 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.039403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8996 %
Double Excitation Contribution (+/-): 0.3440 % / 0.7564 %
||T1||/||T2|| : 9.4802
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 | 15 | | 0.978218 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022911 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.023822 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.025714 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.023871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0498 %
Double Excitation Contribution (+/-): 0.8790 % / 2.0712 %
||T1||/||T2|| : 5.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.965959 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.037200 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038867 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.053739 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.038919 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.041241 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.043708 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.036191 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.049144 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.050254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4721454209 12.8477304502
2 0.6659919219 18.1225620679
3 0.7511028938 20.4385494245
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.831781059696880
@@ 3 2 -108.637934558652475
@@ 3 3 -108.552823586762685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4280 %
Double Excitation Contribution : 13.5720 %
||T1||/||T2|| : 2.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.915044 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.171917 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211514 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.080056 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.083183 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.109104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185933
Printed all double excitations greater than 0.073680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2726 %
Double Excitation Contribution : 3.7274 %
||T1||/||T2|| : 5.0822
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 | 18 | | 0.978740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.066417 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047020 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.042261 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.054921 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.058830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5661 %
Double Excitation Contribution : 7.4339 %
||T1||/||T2|| : 3.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.946139 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.059613 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.068951 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.075204 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.088023 |
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.058553 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.098965 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.100655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910288123 10.6404352479
2 0.6410912776 17.4449810698
3 0.7415889665 20.1796622922
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.912897668292459
@@ 3 2 -108.662835202916895
@@ 3 3 -108.562337514107980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1755 %
Double Excitation Contribution (+/-): 0.7193 % / 2.1052 %
||T1||/||T2|| : 5.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.973258 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.076353 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.058751 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.039403 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.038381 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.058100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8996 %
Double Excitation Contribution (+/-): 0.3440 % / 0.7564 %
||T1||/||T2|| : 9.4802
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 | 18 | | 0.978218 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022911 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.025714 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.023871 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.023822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0498 %
Double Excitation Contribution (+/-): 0.8790 % / 2.0712 %
||T1||/||T2|| : 5.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.965959 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.037200 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038867 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.041241 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.053739 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.036191 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.043708 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.050254 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049144 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.038919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.7708528749 20.9759737492
2 0.7771887172 21.1483807860
3 1.0976061700 29.8673832025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.533073605633092
@@ 4 2 -108.526737763415056
@@ 4 3 -108.206320310586719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1021 %
Double Excitation Contribution : 9.8979 %
||T1||/||T2|| : 3.0171
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 | 14 | | 0.668417 |
| 3 2 | 1 1 | 7 | | 0.668388 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.122150 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.070571 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.104071 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.122154 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.104075 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.070576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.189844
Printed all double excitations greater than 0.062922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1150 %
Double Excitation Contribution : 8.8850 %
||T1||/||T2|| : 3.2023
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 | 14 | | 0.672306 |
| 3 2 | 1 1 | 7 | | -0.672295 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.106136 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.060474 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.064275 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.106135 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.106137 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.106137 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.064278 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.060477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6538 %
Double Excitation Contribution : 84.3462 %
||T1||/||T2|| : 0.4308
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 | 14 | | 0.134693 |
| 2 3 | 2 1 | 15 | | 0.244091 |
| 3 2 | 1 1 | 7 | | 0.134682 |
| 3 2 | 2 1 | 8 | | 0.244073 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.482352 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.431739 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482328 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.431820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.079130
Printed all double excitations greater than 0.183680
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.7638605204 20.7857021037
2 0.7769824740 21.1427686238
3 1.0989883702 29.9049947834
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.540065960155516
@@ 4 2 -108.526944006588991
@@ 4 3 -108.204938110379231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7301 %
Double Excitation Contribution (+/-): 0.3067 % / 1.9631 %
||T1||/||T2|| : 6.5616
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 | 14 | | 0.696286 |
| 3 2 | 1 1 | 7 | | 0.696287 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.052709 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.032818 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.043593 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.052709 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.043593 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.032818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2513 %
Double Excitation Contribution (+/-): 0.3199 % / 2.4289 %
||T1||/||T2|| : 5.9481
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 | 14 | | -0.694556 |
| 3 2 | 1 1 | 7 | | 0.694565 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.064337 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.036913 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.045303 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.064337 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.045300 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1159 %
Double Excitation Contribution (+/-): 0.1329 % / 58.7512 %
||T1||/||T2|| : 0.8356
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 | 14 | | 0.191490 |
| 2 3 | 2 1 | 15 | | 0.405901 |
| 3 2 | 1 1 | 7 | | 0.191496 |
| 3 2 | 2 1 | 8 | | 0.405910 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.410345 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.351930 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.410335 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.351921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.128243
Printed all double excitations greater than 0.153472
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849069275 7.7527118693
2 0.4275231090 11.6334955771
3 0.6044716778 16.4485110684
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.019019553029423
@@ 5 2 -108.876403371585482
@@ 5 3 -108.699454802774426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3674 %
Double Excitation Contribution : 2.6326 %
||T1||/||T2|| : 6.0816
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 | 29 | | 0.692501 |
| 7 3 | 1 1 | 37 | | -0.692501 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035301 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035301 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.039145 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.039145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7996 %
Double Excitation Contribution : 3.2004 %
||T1||/||T2|| : 5.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.407886 |
| 5 1 | 2 2 | 16 | | 0.289215 |
| 6 2 | 1 1 | 29 | | 0.588168 |
| 7 3 | 1 1 | 37 | | 0.588168 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.044249 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.044249 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036854 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0670 %
Double Excitation Contribution : 5.9330 %
||T1||/||T2|| : 3.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.892710 |
| 6 2 | 1 1 | 29 | | 0.222005 |
| 7 3 | 1 1 | 37 | | 0.222005 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.049052 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.076350 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101592 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193976
Printed all double excitations greater than 0.048715
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750630022 4.7637066141
2 0.2189066584 5.9567531891
3 0.5063716186 13.7790726680
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.128863478354404
@@ 5 2 -109.085019822119662
@@ 5 3 -108.797554861920716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4185 %
Double Excitation Contribution (+/-): 0.1978 % / 0.3837 %
||T1||/||T2|| : 13.0758
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 | 29 | | 0.693265 |
| 7 3 | 1 1 | 37 | | 0.693265 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004663 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004663 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003992 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007283 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006229 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003775 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003992 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007283 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006229 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003775 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006655 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004312 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.012228 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006640 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004244 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004256 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003425 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004023 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004462 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.014332 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003425 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004023 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004462 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003682 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003456 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010374 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.012228 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011751 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006640 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004994 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004244 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009703 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004718 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014332 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006655 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004312 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004256 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004334 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003221 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004334 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003221 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005584 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004207 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004207 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003147 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009628 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003685 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009628 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003685 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003341 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003724 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005843 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006960 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003456 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005627 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003287 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009813 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008527 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003334 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003547 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009813 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008139 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003287 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003444 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005584 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009628 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004207 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003147 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003685 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009628 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003685 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003724 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003341 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004207 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009813 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005627 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005843 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006960 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003456 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008139 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003287 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008527 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003334 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003547 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009813 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003287 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003444 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010374 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011751 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004994 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009703 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004718 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003682 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4657 %
||T1||/||T2|| : 12.7020
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 | 29 | | -0.696090 |
| 7 3 | 1 1 | 37 | | 0.696090 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004320 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004320 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.004333 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.007337 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006472 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003804 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004333 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007337 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006472 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003804 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006875 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004333 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011561 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013758 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005313 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011581 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005375 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004140 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003282 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004136 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004729 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014680 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004137 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004146 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003282 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004136 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004729 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004137 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004146 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.011732 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011561 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007811 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013758 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004475 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005313 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011581 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005375 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014680 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006875 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004333 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004140 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004008 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003165 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004008 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003165 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005532 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003152 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003807 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009565 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003695 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003221 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003461 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003880 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.005833 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.007202 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | -0.003415 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.005875 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003904 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003265 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009491 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004557 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003286 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009517 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003433 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003534 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.003917 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003975 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003399 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005532 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003221 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003807 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003152 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009565 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003695 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003880 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003461 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003975 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005875 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005833 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007202 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003415 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003433 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003904 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003265 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004557 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003286 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009517 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003534 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003917 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009491 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003399 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005051 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004791 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003665 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004951 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004950 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005051 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004791 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011732 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007811 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004475 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003665 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004951 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4215 %
Double Excitation Contribution (+/-): 0.5235 % / 1.0550 %
||T1||/||T2|| : 7.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.911052 |
| 5 1 | 2 2 | 16 | | -0.351704 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045777 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045777 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036187 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025127
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516341529 6.8473136150
2 0.5847065299 15.9106740349
3 0.7844526003 21.3460411025
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.052292327661789
@@ 6 2 -108.719219950674855
@@ 6 3 -108.519473880220389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3607 %
Double Excitation Contribution : 5.6393 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961787 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.066065 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.051191 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.125217 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2768 %
Double Excitation Contribution : 2.7232 %
||T1||/||T2|| : 5.9768
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 | 17 | | 0.922448 |
| 5 2 | 2 1 | 18 | | -0.301071 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037344 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.033937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3864 %
Double Excitation Contribution : 5.6136 %
||T1||/||T2|| : 4.1005
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 | 17 | | 0.293500 |
| 5 2 | 2 1 | 18 | | 0.917269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.085639 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.063432 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.098313 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.061069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047386
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133880064 5.8065830276
2 0.5376115040 14.6291531918
3 0.7685962824 20.9145687427
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.090538474177961
@@ 6 2 -108.766314976538638
@@ 6 3 -108.535330198166562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.4696 % / 1.0420 %
||T1||/||T2|| : 8.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981246 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026553 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.039430 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050693 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.039341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5307 %
||T1||/||T2|| : 11.9100
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 | 17 | | 0.898535 |
| 5 2 | 2 1 | 18 | | -0.359036 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004161 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007011 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008194 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004085 |
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004002 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008194 |
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004220 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | -0.003543 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.006772 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.005744 |
| 5 2 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.003441 |
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004035 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004986 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012426 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003839 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | 0.003760 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006244 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.004322 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010606 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.007508 |
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004788 |
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003762 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016398 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004463 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004454 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.004167 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003801 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.005441 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.006097 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.005211 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004490 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | 0.003834 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.005388 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.010057 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011736 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.007674 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.007169 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004511 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006188 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.003609 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.003627 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.006825 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.008721 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004427 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.003565 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.005298 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.005879 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.005385 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | 0.003736 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | 0.004306 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.010320 |
| 1 1 5 2 | 3 6 1 1 | 47 20 | (-) 1130 | 0.003531 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.009724 |
| 1 1 5 2 | 11 11 1 1 | 55 25 | (+) 1423 | 0.003460 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004227 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.008805 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004037 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | -0.004600 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.003832 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.010482 |
| 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.004595 |
| 6 1 1 1 | 2 11 1 2 | 2 24 | (-) 3088 | 0.003568 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.004620 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004711 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.007972 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008538 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | 0.003656 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.008666 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003624 |
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003506 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | 0.008663 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | 0.008870 |
| 6 1 1 1 | 7 13 2 2 | 15 26 | (-) 3181 | -0.003400 |
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004350 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004151 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003656 |
| 5 1 2 1 | 9 9 1 2 | 25 22 | (+) 3031 | -0.003664 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.003881 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004910 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003718 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.004964 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004751 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | 0.007005 |
| 5 1 2 1 | 13 10 1 2 | 29 23 | (-) 3075 | 0.003985 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003660 |
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003647 |
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003970 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006185 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | 0.006626 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | -0.008394 |
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | 0.005101 |
| 5 1 2 1 | 1 13 1 2 | 17 26 | (+) 3183 | -0.003479 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011287 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009445 |
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004846 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | 0.004274 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.007982 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004251 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.007187 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | 0.006566 |
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003836 |
| 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | 0.003656 |
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.004145 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005012 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003788 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005012 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004459 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004106 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.006999 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004504 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | 0.007081 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007378 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004910 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003718 |
| 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | 0.003735 |
| 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003745 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003490 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005478 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.012117 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.003871 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004485 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004593 |
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.004136 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.004279 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.006919 |
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003943 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.008418 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.006052 |
| 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003550 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.003938 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.003569 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004440 |
| 7 1 2 3 | 4 7 1 1 | 10 24 | (+) 5831 | 0.003460 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004490 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.004110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0424 %
Double Excitation Contribution (+/-): 0.5402 % / 1.4174 %
||T1||/||T2|| : 7.0770
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 | 17 | | 0.378586 |
| 5 2 | 2 1 | 18 | | 0.810856 |
| 6 1 | 1 1 | 1 | | 0.355114 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.034252 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.039817 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.030030 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.030087 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034441 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.034536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027983
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516341529 6.8473136150
2 0.5847065299 15.9106740349
3 0.7844526003 21.3460411025
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.052292327661789
@@ 7 2 -108.719219950674855
@@ 7 3 -108.519473880220374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3607 %
Double Excitation Contribution : 5.6393 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961787 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.066065 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.051191 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103408 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.125217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2768 %
Double Excitation Contribution : 2.7232 %
||T1||/||T2|| : 5.9768
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 | 20 | | 0.922448 |
| 5 3 | 2 1 | 21 | | -0.301071 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037344 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.033937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3864 %
Double Excitation Contribution : 5.6136 %
||T1||/||T2|| : 4.1005
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 | 20 | | 0.293500 |
| 5 3 | 2 1 | 21 | | 0.917269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.098313 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.061069 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.085639 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.063432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047386
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2133880064 5.8065830276
2 0.5376115040 14.6291531918
3 0.7685962824 20.9145687427
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.090538474177947
@@ 7 2 -108.766314976538624
@@ 7 3 -108.535330198166562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.4696 % / 1.0420 %
||T1||/||T2|| : 8.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981246 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026553 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.039341 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050693 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.039430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5307 %
||T1||/||T2|| : 11.9100
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 | 20 | | 0.898535 |
| 5 3 | 2 1 | 21 | | -0.359036 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004161 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007011 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008194 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008194 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004085 |
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004002 |
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004220 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | -0.003543 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.006772 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.005744 |
| 5 3 1 1 | 11 4 2 2 | 25 11 | (-) 595 | 0.003441 |
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004035 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004986 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012426 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003839 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006244 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.003760 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.004322 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010606 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.005388 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011736 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.007169 |
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006188 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.003569 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.008721 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004427 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.005298 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.005879 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004490 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003762 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.005385 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | 0.003736 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | 0.004306 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.010320 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.007508 |
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004788 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.003565 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.009724 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.004167 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016398 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004463 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004454 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003801 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004227 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.003627 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.006097 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.005211 |
| 1 1 5 3 | 9 8 1 1 | 53 25 | (+) 1421 | -0.003460 |
| 1 1 5 3 | 9 8 1 1 | 53 25 | (-) 1421 | 0.003531 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.006825 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004106 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004910 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003718 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004504 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.008805 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004037 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011287 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003656 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005012 |
| 5 1 3 1 | 8 13 1 2 | 27 26 | (+) 4113 | -0.003664 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.003881 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004910 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003718 |
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004350 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004151 |
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004846 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | 0.004274 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.007982 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | -0.004600 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.003832 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.006999 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.004964 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004251 |
| 7 2 1 2 | 4 2 1 1 | 4 28 | (-) 4170 | 0.003568 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.004620 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004711 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.007972 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008538 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.007187 |
| 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003624 |
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003506 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | -0.007081 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | 0.008663 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | 0.006566 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | 0.008870 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | 0.003656 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.008666 |
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003647 |
| 8 2 2 2 | 1 4 1 1 | 17 30 | (-) 4263 | -0.003400 |
| 8 2 2 2 | 3 4 1 1 | 19 30 | (+) 4265 | -0.003479 |
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003836 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.010482 |
| 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.004595 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004751 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | 0.007005 |
| 5 2 3 2 | 12 1 1 1 | 31 27 | (-) 4157 | 0.003985 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003660 |
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003970 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007378 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009445 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | 0.006626 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | -0.008394 |
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | 0.005101 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005012 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003788 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006185 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | -0.003735 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.004145 |
| 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | 0.003656 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004459 |
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.004110 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004440 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.010057 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.007674 |
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004511 |
| 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003550 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.008418 |
| 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003745 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003490 |
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003943 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.012117 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.003871 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004485 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (+) 5833 | 0.003460 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.004136 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.006919 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005478 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.005441 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004593 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.003609 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.004279 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004490 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.006052 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | -0.003834 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.003938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0424 %
Double Excitation Contribution (+/-): 0.5402 % / 1.4174 %
||T1||/||T2|| : 7.0770
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 | 20 | | 0.378586 |
| 5 3 | 2 1 | 21 | | 0.810856 |
| 7 1 | 1 1 | 1 | | 0.355114 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034441 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.034536 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.039817 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.030087 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.034252 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.030030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027983
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589515443 7.0464299651
2 0.2849070363 7.7527148288
3 0.9004769493 24.5032242405
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.044974936216718
@@ 8 2 -109.019019444270612
@@ 8 3 -108.403449531233534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8156 %
Double Excitation Contribution : 2.1844 %
||T1||/||T2|| : 6.6918
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 | 15 | | -0.692793 |
| 7 2 | 1 1 | 7 | | 0.692800 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008666 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008665 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.005998 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.005999 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008880 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008880 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.014692 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.013169 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | -0.007551 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.014691 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.013168 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | 0.007551 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009702 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.028116 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.020758 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.009478 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007358 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.024885 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024692 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.010299 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007358 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.010042 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013156 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.005943 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006466 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012538 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006547 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006616 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012539 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006547 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006616 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013156 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.005943 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006466 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006454 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009701 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.024885 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024693 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.010300 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007357 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.028116 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.020758 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.009478 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007357 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.010043 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.008118 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006454 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.008118 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006129 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005976 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011452 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020258 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008466 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.005997 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007559 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020258 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007558 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008144 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008466 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009131 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009131 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006974 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006974 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006206 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020339 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006685 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006206 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020339 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006685 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006995 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006129 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005976 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011452 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008466 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008466 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.005997 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020258 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007558 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020258 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007558 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008144 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006205 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006205 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009131 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006974 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009130 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006973 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020338 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020338 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006685 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006685 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006995 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009701 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.010681 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007358 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013739 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006746 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007358 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014356 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006020 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.010043 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.006793 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009800 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008652 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009701 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006746 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007358 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.010681 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007357 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006019 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.010042 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.006793 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009800 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008652 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014356 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.005912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3675 %
Double Excitation Contribution : 2.6325 %
||T1||/||T2|| : 6.0816
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 | 15 | | 0.692504 |
| 7 2 | 1 1 | 7 | | 0.692499 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.039143 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.039142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6578 %
Double Excitation Contribution : 6.3422 %
||T1||/||T2|| : 3.8428
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 | 16 | | 0.678357 |
| 7 2 | 2 1 | 8 | | 0.678316 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.072506 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.085619 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.085612 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.072511 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.055700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.055705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050367
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2189063278 5.9567441929
2 0.2564191189 6.9775191631
3 0.8937776769 24.3209277645
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.085020152724510
@@ 8 2 -109.047507361667186
@@ 8 3 -108.410148803664711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4657 %
||T1||/||T2|| : 12.7020
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 | 15 | | 0.696090 |
| 7 2 | 1 1 | 7 | | 0.696090 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004320 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004320 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004333 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004333 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007337 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006472 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003804 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007338 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006472 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003804 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.011954 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009514 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004622 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014287 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011119 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.005025 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004782 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006422 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003309 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006422 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003309 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004782 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003165 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011732 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014287 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007811 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.011119 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004476 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.005025 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.011954 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009514 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004622 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004008 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003165 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004008 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005532 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009565 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003696 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003151 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003221 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003461 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003879 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003808 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.005833 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.007202 |
| 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003415 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005875 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004557 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003433 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003285 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009516 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003534 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003917 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009491 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003975 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004950 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003904 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003265 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003399 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005532 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003151 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003807 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003221 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009565 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003696 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003880 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003461 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005875 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.005834 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.007202 |
| 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003415 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004557 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003433 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003904 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003285 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009516 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003534 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003916 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003975 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004950 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009491 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003265 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003399 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005051 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004790 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003509 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003602 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005001 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003281 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003665 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006957 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004950 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003282 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004136 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004729 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004140 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005051 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004790 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011732 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007811 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003281 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004476 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003665 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003509 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003602 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004950 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003282 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004136 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004729 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004140 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006957 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1878 %
Double Excitation Contribution (+/-): 0.1826 % / 0.6296 %
||T1||/||T2|| : 11.0512
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 | 15 | | 0.697551 |
| 7 2 | 1 1 | 7 | | -0.697533 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.019474 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.019474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.3215 % / 1.3301 %
||T1||/||T2|| : 7.7167
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 | 16 | | 0.692182 |
| 7 2 | 2 1 | 8 | | 0.692190 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.031130 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.037640 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.037642 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.031128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025703
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3039264805661759
Iter. 1: Coupled cluster CCSD energy : -109.1951227959497430
Iter. 2: Coupled cluster CCSD energy : -109.2318225520232318
Iter. 3: Coupled cluster CCSD energy : -109.2363419805172811
Iter. 4: Coupled cluster CCSD energy : -109.2397214672456158
Iter. 5: Coupled cluster CCSD energy : -109.2404525112690266
Iter. 6: Coupled cluster CCSD energy : -109.2405920995917370
Iter. 7: Coupled cluster CCSD energy : -109.2406346396138019
Iter. 8: Coupled cluster CCSD energy : -109.2406431819993031
Iter. 9: Coupled cluster CCSD energy : -109.2406425262393270
Iter. 10: Coupled cluster CCSD energy : -109.2406429132119001
Iter. 11: Coupled cluster CCSD energy : -109.2406426249082756
Iter. 12: Coupled cluster CCSD energy : -109.2406427770835364
Iter. 13: Coupled cluster CCSD energy : -109.2406427152422026
Iter. 14: Coupled cluster CCSD energy : -109.2406427425320317
Iter. 15: Coupled cluster CCSD energy : -109.2406427452583131
CCSD energy converged to within 0.10D-07 is -109.240642745258
Final 2-norm of the CC vector function: 4.19795700D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.3039264806
Total CCSD energy: -109.2406427453
+--------------------------------------------+
! 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: 6915
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 0.4299243502 11.6988366743
2 0.5709506312 15.5363569916
3 0.5752529681 15.6534295323
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.810718395067127
@@ 1 2 -108.669692114016598
@@ 1 3 -108.665389777178561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1972 %
Double Excitation Contribution : 98.8028 %
||T1||/||T2|| : 0.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.065479 |
| 2 2 | 2 1 | 28 | | -0.025667 |
| 3 3 | 1 1 | 34 | | 0.065479 |
| 3 3 | 2 1 | 35 | | -0.025667 |
| 5 5 | 1 1 | 41 | | -0.034096 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.382146 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.382146 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.765079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.021883
Printed all double excitations greater than 0.198799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0146 %
Double Excitation Contribution : 94.9854 %
||T1||/||T2|| : 0.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.150352 |
| 2 2 | 2 1 | 28 | | 0.046243 |
| 3 3 | 1 1 | 34 | | 0.150352 |
| 3 3 | 2 1 | 35 | | -0.046243 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.280121 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.280121 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.596359 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.596359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.044786
Printed all double excitations greater than 0.194921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5398 %
Double Excitation Contribution : 88.4602 %
||T1||/||T2|| : 0.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.227638 |
| 2 2 | 2 1 | 28 | | 0.070427 |
| 3 3 | 1 1 | 34 | | 0.227638 |
| 3 3 | 2 1 | 35 | | -0.070427 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.535584 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.535584 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283397 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.067940
Printed all double excitations greater than 0.188107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.6148699733 16.7314630828
2 0.6215196061 16.9124087969
3 0.6886364588 18.7387512604
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.625772771951418
@@ 1 2 -108.619123139111935
@@ 1 3 -108.552006286495384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3056 %
Double Excitation Contribution (+/-): 0.3697 % / 1.3246 %
||T1||/||T2|| : 7.6170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965825 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.026821 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.042745 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.042745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1448 %
Double Excitation Contribution (+/-): 61.4691 % / 7.3862 %
||T1||/||T2|| : 0.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.223243 |
| 2 2 | 1 1 | 27 | | -0.323069 |
| 3 3 | 1 1 | 34 | | -0.323069 |
| 5 5 | 1 1 | 41 | | -0.172642 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.750951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.111615
Printed all double excitations greater than 0.165958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8896 %
Double Excitation Contribution (+/-): 1.0423 % / 5.0682 %
||T1||/||T2|| : 3.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.216977 |
| 5 5 | 1 1 | 41 | | -0.854761 |
| 5 5 | 2 1 | 42 | | 0.299446 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.061910 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.061910 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.074907 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.109832 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.109832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049439
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.4365199867 11.8783130737
2 0.5781870429 15.7332697708
3 0.6170618809 16.7911079231
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.804122758549582
@@ 2 2 -108.662455702311476
@@ 2 3 -108.623580864334699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7390 %
Double Excitation Contribution : 38.2610 %
||T1||/||T2|| : 1.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.772794 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462063 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.175620 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.285425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.157148
Printed all double excitations greater than 0.123711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6564 %
Double Excitation Contribution : 69.3436 %
||T1||/||T2|| : 0.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.543430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.379767 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.301799 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.610505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.110736
Printed all double excitations greater than 0.166546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9617 %
Double Excitation Contribution : 82.0383 %
||T1||/||T2|| : 0.4679
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 | 15 | | -0.344490 |
| 2 1 | 1 2 | 8 | | -0.095736 |
| 6 5 | 1 1 | 31 | | 0.222398 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.445907 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185879 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.722187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.084763
Printed all double excitations greater than 0.181150
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3804061604 10.3513781854
2 0.4834778892 13.1561025999
3 0.5449496937 14.8288354915
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.860236584898246
@@ 2 2 -108.757164856061877
@@ 2 3 -108.695693051515349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3033 %
Double Excitation Contribution (+/-): 0.1483 % / 3.5484 %
||T1||/||T2|| : 5.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.967346 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049434 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.113526 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.042842 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.078855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6794 %
Double Excitation Contribution (+/-): 13.2875 % / 83.0331 %
||T1||/||T2|| : 0.1954
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 | 15 | | -0.056430 |
| 2 1 | 1 2 | 8 | | 0.154505 |
| 2 1 | 2 2 | 9 | | -0.049489 |
| 6 5 | 1 1 | 31 | | 0.062062 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601387 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.351684 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.639936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.038363
Printed all double excitations greater than 0.196286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0521 %
Double Excitation Contribution (+/-): 38.2943 % / 50.6536 %
||T1||/||T2|| : 0.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.320565 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.601797 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.532386 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.429038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.066489
Printed all double excitations greater than 0.188624
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.4365199867 11.8783130737
2 0.5781870429 15.7332697708
3 0.6170618809 16.7911079231
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.804122758549582
@@ 3 2 -108.662455702311476
@@ 3 3 -108.623580864334699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7390 %
Double Excitation Contribution : 38.2610 %
||T1||/||T2|| : 1.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.772794 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.175620 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.462063 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.285425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.157148
Printed all double excitations greater than 0.123711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6564 %
Double Excitation Contribution : 69.3436 %
||T1||/||T2|| : 0.6649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.543430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.379767 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.610505 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.301799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.110736
Printed all double excitations greater than 0.166546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9617 %
Double Excitation Contribution : 82.0383 %
||T1||/||T2|| : 0.4679
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 | 18 | | -0.344490 |
| 3 1 | 1 2 | 8 | | -0.095736 |
| 7 5 | 1 1 | 31 | | 0.222398 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185879 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.445907 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.722187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.084763
Printed all double excitations greater than 0.181150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3804061604 10.3513781854
2 0.4834778892 13.1561025999
3 0.5449496937 14.8288354915
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.860236584898246
@@ 3 2 -108.757164856061877
@@ 3 3 -108.695693051515349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3033 %
Double Excitation Contribution (+/-): 0.1483 % / 3.5484 %
||T1||/||T2|| : 5.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.967346 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.113526 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049434 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.042842 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.078855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6794 %
Double Excitation Contribution (+/-): 13.2875 % / 83.0331 %
||T1||/||T2|| : 0.1954
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 | 18 | | -0.056430 |
| 3 1 | 1 2 | 8 | | 0.154505 |
| 3 1 | 2 2 | 9 | | -0.049489 |
| 7 5 | 1 1 | 31 | | 0.062062 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601387 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.351684 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.639936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.038363
Printed all double excitations greater than 0.196286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0521 %
Double Excitation Contribution (+/-): 38.2943 % / 50.6536 %
||T1||/||T2|| : 0.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.320565 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.532386 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.601797 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.429038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.066489
Printed all double excitations greater than 0.188624
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 0.4916400633 13.3782066564
2 0.5709503090 15.5363482218
3 0.5752530960 15.6534330125
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.749002681925134
@@ 4 2 -108.669692436302739
@@ 4 3 -108.665389649283412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution : 99.9797 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.010074 |
| 3 2 | 5 1 | 11 | | -0.010074 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489592 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489601 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489604 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.002849
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6695 %
Double Excitation Contribution : 97.3305 %
||T1||/||T2|| : 0.1656
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 | 14 | | -0.109703 |
| 2 3 | 2 1 | 15 | | 0.033737 |
| 3 2 | 1 1 | 7 | | -0.109703 |
| 3 2 | 2 1 | 8 | | 0.033737 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.639494 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.230708 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.639494 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.230708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.032678
Printed all double excitations greater than 0.197312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5101 %
Double Excitation Contribution : 93.4899 %
||T1||/||T2|| : 0.2639
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 | 14 | | -0.170977 |
| 2 3 | 2 1 | 15 | | 0.052901 |
| 3 2 | 1 1 | 7 | | -0.170977 |
| 3 2 | 2 1 | 8 | | 0.052901 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.615084 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.615084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.051030
Printed all double excitations greater than 0.193380
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4283388900 11.6556941089
2 0.4872938328 13.2599397074
3 0.5894120822 16.0387186273
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.812303855221330
@@ 4 2 -108.753348912460268
@@ 4 3 -108.651230663037438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3594 %
Double Excitation Contribution (+/-): 0.0749 % / 99.5656 %
||T1||/||T2|| : 0.0601
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 | 14 | | -0.039288 |
| 3 2 | 1 1 | 7 | | -0.039288 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492365 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479817 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492365 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.479817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.011991
Printed all double excitations greater than 0.199640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4817 %
Double Excitation Contribution (+/-): 0.1819 % / 98.3364 %
||T1||/||T2|| : 0.1226
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 | 14 | | -0.082097 |
| 3 2 | 1 1 | 7 | | 0.082097 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.501670 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.465555 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.501670 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.024345
Printed all double excitations greater than 0.198513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1256 %
Double Excitation Contribution (+/-): 3.1799 % / 81.6945 %
||T1||/||T2|| : 0.4222
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 | 14 | | 0.260352 |
| 2 3 | 2 1 | 15 | | -0.083123 |
| 3 2 | 1 1 | 7 | | -0.260352 |
| 3 2 | 2 1 | 8 | | 0.083123 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.561878 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.317965 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.340197 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.317965 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.340197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.077783
Printed all double excitations greater than 0.184255
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.2441232947 6.6429327657
2 0.4163795321 11.3302634263
3 0.6214257817 16.9098557038
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.996519450593638
@@ 5 2 -108.824263213114165
@@ 5 3 -108.619216963560675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8199 %
Double Excitation Contribution : 4.1801 %
||T1||/||T2|| : 4.7878
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 | 29 | | 0.686135 |
| 7 3 | 1 1 | 37 | | -0.686135 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.048073 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.053525 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.053525 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.048073 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.048343 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.053757 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.048343 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.053757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1319 %
Double Excitation Contribution : 3.8681 %
||T1||/||T2|| : 4.9852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.433585 |
| 5 1 | 2 2 | 16 | | 0.321013 |
| 6 2 | 1 1 | 29 | | 0.565624 |
| 7 3 | 1 1 | 37 | | 0.565624 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051014 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196094
Printed all double excitations greater than 0.039335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8099 %
Double Excitation Contribution : 6.1901 %
||T1||/||T2|| : 3.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.861068 |
| 6 2 | 1 1 | 29 | | 0.245008 |
| 7 3 | 1 1 | 37 | | 0.245008 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051605 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067955 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.078289 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.078289 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.054440 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.052822 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054440 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.052822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049760
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.1207544465 3.2858956400
2 0.1765216725 4.8033990522
3 0.4920855916 13.3903300961
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.119888298714486
@@ 5 2 -109.064121072743717
@@ 5 3 -108.748557153699338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4140 %
Double Excitation Contribution (+/-): 0.1657 % / 0.4203 %
||T1||/||T2|| : 13.0248
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 | 29 | | 0.692859 |
| 7 3 | 1 1 | 37 | | 0.692859 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004970 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004970 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003730 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006723 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005966 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003414 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003730 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006723 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005966 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003414 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005997 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003576 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003275 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004879 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003276 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003312 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004030 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004278 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004850 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008395 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003312 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003275 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004030 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004278 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004850 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003361 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008493 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005997 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010423 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004002 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008936 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004070 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008395 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004879 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003276 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003576 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004195 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003229 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004195 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003229 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003329 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003368 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006668 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003702 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005761 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003363 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005761 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004010 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011401 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003327 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003729 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003976 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011401 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003976 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003486 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004435 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003259 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003920 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003349 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004215 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004543 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006267 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003268 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005022 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003679 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011860 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003100 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013157 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004099 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003136 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004186 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011860 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003268 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007973 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003679 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003944 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004368 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003329 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003368 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006668 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011401 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003349 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004215 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005761 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003363 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004010 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003976 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003702 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011401 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003327 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003729 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003976 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004435 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003259 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003486 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003920 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005761 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003268 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011860 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005022 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004543 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006267 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003268 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007973 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003679 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013157 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003136 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004186 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011860 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003100 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003679 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004099 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003944 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004368 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008493 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010423 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004002 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008936 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004070 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.003062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.0927 % / 0.5717 %
||T1||/||T2|| : 12.2277
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 | 29 | | -0.695599 |
| 7 3 | 1 1 | 37 | | 0.695599 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004828 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004828 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003812 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006879 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005952 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003475 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003812 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006879 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005952 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003475 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.015353 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015307 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005775 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003774 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003330 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012484 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005027 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004687 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003942 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004171 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005007 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.007633 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003965 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003640 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003330 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003942 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004171 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005007 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003965 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003640 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003348 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.015353 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003509 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015307 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005775 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012484 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005027 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007633 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004687 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003774 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003882 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003882 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003436 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003375 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006519 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003702 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005328 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003401 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003662 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011630 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003386 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003768 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004049 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003458 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003747 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004125 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003378 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003815 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003666 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004135 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003867 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006101 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003263 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004999 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003948 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003692 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011727 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005363 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013673 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004157 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004208 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004405 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003522 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004163 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003733 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004323 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003436 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003375 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006519 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003458 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003666 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004135 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005328 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003401 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003662 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003702 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011630 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003386 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003768 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004049 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004125 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003378 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003747 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003815 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003522 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004163 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004999 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003867 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006101 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004208 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003263 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003948 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003692 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005363 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013673 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004405 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011727 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004157 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003733 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004323 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005245 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006321 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006380 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004845 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004941 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006966 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005245 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006321 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003348 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006380 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003509 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004845 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004941 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4812 %
Double Excitation Contribution (+/-): 0.2366 % / 1.2822 %
||T1||/||T2|| : 8.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.887194 |
| 5 1 | 2 2 | 16 | | -0.400300 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037569 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037569 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.029446 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.029446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024648
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.2389245862 6.5014687129
2 0.5455088454 14.8440507826
3 0.7022286599 19.1086138674
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.001718159036315
@@ 6 2 -108.695133899839632
@@ 6 3 -108.538414085371940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2981 %
Double Excitation Contribution : 5.7019 %
||T1||/||T2|| : 4.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961209 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055243 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.134939 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.081131 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2281 %
Double Excitation Contribution : 4.7719 %
||T1||/||T2|| : 4.4672
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 | 17 | | 0.896665 |
| 5 2 | 2 1 | 18 | | -0.328379 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089158 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6505 %
Double Excitation Contribution : 50.3495 %
||T1||/||T2|| : 0.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.660205 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.515498 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181734 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.369899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.140926
Printed all double excitations greater than 0.141915
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1945297322 5.2934232829
2 0.4979172068 13.5490164200
3 0.6923233601 18.8390769480
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.046113013068734
@@ 6 2 -108.742725538419407
@@ 6 3 -108.548319385204252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7214 %
Double Excitation Contribution (+/-): 0.2165 % / 1.0621 %
||T1||/||T2|| : 8.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981442 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024468 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031621 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048193 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.1365 % / 0.8829 %
||T1||/||T2|| : 9.8539
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 | 17 | | 0.884747 |
| 5 2 | 2 1 | 18 | | -0.386226 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.033446 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.028193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0556 %
Double Excitation Contribution (+/-): 4.6288 % / 39.3155 %
||T1||/||T2|| : 1.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.708164 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.324063 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.202279 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.478029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.149741
Printed all double excitations greater than 0.132581
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.2389245862 6.5014687129
2 0.5455088454 14.8440507826
3 0.7022286599 19.1086138674
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.001718159036315
@@ 7 2 -108.695133899839618
@@ 7 3 -108.538414085371940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2981 %
Double Excitation Contribution : 5.7019 %
||T1||/||T2|| : 4.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961209 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055243 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.081131 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.134939 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2281 %
Double Excitation Contribution : 4.7719 %
||T1||/||T2|| : 4.4672
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 | 20 | | 0.896665 |
| 5 3 | 2 1 | 21 | | -0.328379 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089158 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6505 %
Double Excitation Contribution : 50.3495 %
||T1||/||T2|| : 0.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.660205 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181734 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.515498 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.369899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.140926
Printed all double excitations greater than 0.141915
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1945297322 5.2934232829
2 0.4979172068 13.5490164200
3 0.6923233601 18.8390769480
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.046113013068734
@@ 7 2 -108.742725538419407
@@ 7 3 -108.548319385204266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7214 %
Double Excitation Contribution (+/-): 0.2165 % / 1.0621 %
||T1||/||T2|| : 8.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981442 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024468 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024154 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048193 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.1365 % / 0.8829 %
||T1||/||T2|| : 9.8539
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 | 20 | | 0.884747 |
| 5 3 | 2 1 | 21 | | -0.386226 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.033446 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.028193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0556 %
Double Excitation Contribution (+/-): 4.6288 % / 39.3155 %
||T1||/||T2|| : 1.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.708164 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.202279 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.324063 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.478029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.149741
Printed all double excitations greater than 0.132581
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.2233031194 6.0763869766
2 0.2441233364 6.6429339018
3 0.8591147445 23.3777013923
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.017339625882116
@@ 8 2 -108.996519408845316
@@ 8 3 -108.381528000783561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1295 %
Double Excitation Contribution : 2.8705 %
||T1||/||T2|| : 5.8170
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 | 15 | | -0.689862 |
| 7 2 | 1 1 | 7 | | 0.689862 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008901 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008901 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007264 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007264 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012722 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011334 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012722 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011334 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012594 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.030888 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018626 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.008136 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009283 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.025281 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024342 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009539 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009284 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014086 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014971 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013078 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013078 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014971 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012594 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.025281 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024342 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009539 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009284 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.030888 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018626 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.008136 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009284 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014086 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007329 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007329 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007098 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012854 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022881 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011059 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007618 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007911 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022881 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007911 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007588 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007842 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011059 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006844 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010882 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010882 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008641 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008641 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006800 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023992 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007421 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006800 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023992 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007421 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007531 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009137 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007098 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012854 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011059 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011059 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007618 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022881 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007911 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022881 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007911 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007588 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007842 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006844 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006800 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006800 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010882 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008641 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010882 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008641 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023992 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023992 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007421 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007421 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007531 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009137 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012594 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012925 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021458 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.006895 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009284 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016696 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.018532 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.015743 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009284 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018589 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007039 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014086 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007796 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009919 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009459 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012594 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.018532 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.015743 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009284 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012925 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021458 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.006895 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009284 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007039 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014086 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007796 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009919 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009459 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018589 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.006777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8199 %
Double Excitation Contribution : 4.1801 %
||T1||/||T2|| : 4.7878
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 | 15 | | 0.686136 |
| 7 2 | 1 1 | 7 | | 0.686136 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048344 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053756 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048344 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7301 %
Double Excitation Contribution : 16.2699 %
||T1||/||T2|| : 2.2686
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 | 16 | | 0.639938 |
| 7 2 | 2 1 | 8 | | 0.639917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.092730 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.118213 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.118210 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.092733 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.084002 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.084000 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.109853 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.128285 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.128288 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.109856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183008
Printed all double excitations greater than 0.080672
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.1765214434 4.8033928168
2 0.2129192083 5.7938263822
3 0.7622623576 20.7422138821
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.064121301891163
@@ 8 2 -109.027723536977931
@@ 8 3 -108.478380387633393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.0927 % / 0.5717 %
||T1||/||T2|| : 12.2275
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 | 15 | | 0.695598 |
| 7 2 | 1 1 | 7 | | 0.695598 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004828 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004828 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003811 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003811 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006878 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005952 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003475 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006878 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005952 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003475 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008766 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007633 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014224 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009540 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004018 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004048 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006949 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006949 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004048 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.003346 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014224 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003508 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009540 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004018 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008766 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007633 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003882 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003882 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003436 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003375 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006519 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011630 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003667 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004135 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003401 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003663 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004049 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003702 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003458 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003386 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003768 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003747 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004124 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003378 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003816 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005328 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003866 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006101 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004999 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005363 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004208 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013671 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004157 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004404 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003522 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011727 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004163 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003263 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004941 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003948 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003692 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003733 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004323 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003436 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003375 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006519 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003702 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003401 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005328 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003663 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003458 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003386 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003768 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011630 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004049 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004124 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003378 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003747 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003816 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003667 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004135 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004999 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003866 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006101 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003522 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003263 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005363 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004208 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003948 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013671 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004404 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004163 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004941 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011727 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003692 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004157 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003733 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004323 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005245 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006322 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006982 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003330 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005232 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.007506 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006462 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004845 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008739 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003775 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006967 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003942 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004171 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005008 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004688 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005245 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006322 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.003346 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.007506 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003508 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006462 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004845 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003330 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006982 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003775 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006967 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003942 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004171 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005008 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004688 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008739 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1119 % / 0.9578 %
||T1||/||T2|| : 9.6170
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 | 15 | | 0.696031 |
| 7 2 | 1 1 | 7 | | -0.696031 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.024071 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026938 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.024071 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2434 %
Double Excitation Contribution (+/-): 0.5901 % / 96.1665 %
||T1||/||T2|| : 0.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.079134 |
| 6 3 | 2 1 | 16 | | -0.036879 |
| 7 2 | 2 1 | 8 | | -0.036880 |
| 8 1 | 1 2 | 4 | | -0.148926 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675922 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.036019
Printed all double excitations greater than 0.196730
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2406427452583131
Iter. 1: Coupled cluster CC3 energy : -109.2827186900019143
Iter. 2: Coupled cluster CC3 energy : -109.2739477392112803
Iter. 3: Coupled cluster CC3 energy : -109.2753404025064015
Iter. 4: Coupled cluster CC3 energy : -109.2756229130547609
Iter. 5: Coupled cluster CC3 energy : -109.2757276194090963
Iter. 6: Coupled cluster CC3 energy : -109.2757887016643821
Iter. 7: Coupled cluster CC3 energy : -109.2758085016546516
Iter. 8: Coupled cluster CC3 energy : -109.2758125323905176
Iter. 9: Coupled cluster CC3 energy : -109.2758132577728816
Iter. 10: Coupled cluster CC3 energy : -109.2758132124278205
Iter. 11: Coupled cluster CC3 energy : -109.2758134007935951
Iter. 12: Coupled cluster CC3 energy : -109.2758134045283640
CC3 energy converged to within 0.10D-07 is -109.275813404528
Final 2-norm of the CC vector function: 2.86958504D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.2406427453
Total CC3 energy: -109.2758134045
+--------------------------------------------+
! 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: 6915
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= 0.575253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3483442986 9.4789305470
2 0.4794025430 13.0452067885
3 0.4973498909 13.5335789684
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.927469105910532
@@ 1 2 -108.796410861539769
@@ 1 3 -108.778463513614398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7871 %
Double Excitation Contribution : 99.2129 %
||T1||/||T2|| : 0.0891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.021953 |
| 2 2 | 1 1 | 27 | | 0.053294 |
| 2 2 | 2 1 | 28 | | -0.021668 |
| 3 3 | 1 1 | 34 | | 0.053294 |
| 3 3 | 2 1 | 35 | | -0.021668 |
| 5 5 | 1 1 | 41 | | -0.020553 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375563 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375563 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.017744
Printed all double excitations greater than 0.199211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1977 %
Double Excitation Contribution : 99.8023 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.020236 |
| 2 2 | 1 1 | 27 | | -0.023225 |
| 2 2 | 2 1 | 28 | | 0.011224 |
| 3 3 | 1 1 | 34 | | 0.023225 |
| 3 3 | 2 1 | 35 | | -0.011224 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.274557 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.274557 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.594465 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.594465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.008893
Printed all double excitations greater than 0.199802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1865 %
Double Excitation Contribution : 95.8135 %
||T1||/||T2|| : 0.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.132345 |
| 2 2 | 2 1 | 28 | | 0.051831 |
| 3 3 | 1 1 | 34 | | 0.132345 |
| 3 3 | 2 1 | 35 | | -0.051831 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.449150 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.449150 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.313148 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.313148 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.351701 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.351701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.040922
Printed all double excitations greater than 0.195769
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= 0.497350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350734 9.543965
2 0.482628 13.132983
3 0.499768 13.599375
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= 0.499768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350658 9.541897
2 0.482533 13.130402
3 0.499699 13.597502
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.776114378079001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7962 %
Double Excitation Contribution : 99.2038 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.021722 |
| 2 2 | 1 1 | 27 | | 0.053628 |
| 2 2 | 2 1 | 28 | | -0.021780 |
| 3 3 | 1 1 | 34 | | 0.053628 |
| 3 3 | 2 1 | 35 | | -0.021780 |
| 5 5 | 1 1 | 41 | | -0.020931 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375679 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375679 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.017846
Printed all double excitations greater than 0.199202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1853 %
Double Excitation Contribution : 99.8147 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.019359 |
| 2 2 | 1 1 | 27 | | -0.022555 |
| 2 2 | 2 1 | 28 | | 0.010752 |
| 3 3 | 1 1 | 34 | | 0.022555 |
| 3 3 | 2 1 | 35 | | -0.010752 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.260961 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.260961 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.602198 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.602198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.008610
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4800 %
Double Excitation Contribution : 95.5200 %
||T1||/||T2|| : 0.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.137192 |
| 2 2 | 2 1 | 28 | | 0.053195 |
| 3 3 | 1 1 | 34 | | 0.137192 |
| 3 3 | 2 1 | 35 | | -0.053195 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.459497 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.459497 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.309682 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.309682 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.338171 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.338171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.042332
Printed all double excitations greater than 0.195469
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= 0.482533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351169 9.555785
2 0.483214 13.148923
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= 0.483214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351149 9.555258
2 0.483188 13.148224
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.792625050164048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7978 %
Double Excitation Contribution : 99.2022 %
||T1||/||T2|| : 0.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.021689 |
| 2 2 | 1 1 | 27 | | 0.053686 |
| 2 2 | 2 1 | 28 | | -0.021810 |
| 3 3 | 1 1 | 34 | | 0.053686 |
| 3 3 | 2 1 | 35 | | -0.021810 |
| 5 5 | 1 1 | 41 | | -0.020976 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375701 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375701 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.017864
Printed all double excitations greater than 0.199201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1821 %
Double Excitation Contribution : 99.8179 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | 0.019180 |
| 2 2 | 1 1 | 27 | | -0.022336 |
| 2 2 | 2 1 | 28 | | 0.010644 |
| 3 3 | 1 1 | 34 | | 0.022336 |
| 3 3 | 2 1 | 35 | | -0.010644 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.258237 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.258237 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.603719 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.603719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.008534
Printed all double excitations greater than 0.199818
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354886 9.656943
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354788 9.654281
Converged root to diff. 0.000098 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.921025087525280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8130 %
Double Excitation Contribution : 99.1870 %
||T1||/||T2|| : 0.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.021316 |
| 2 2 | 1 1 | 27 | | 0.054229 |
| 2 2 | 2 1 | 28 | | -0.021986 |
| 3 3 | 1 1 | 34 | | 0.054229 |
| 3 3 | 2 1 | 35 | | -0.021986 |
| 5 5 | 1 1 | 41 | | -0.021623 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375913 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375913 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.018033
Printed all double excitations greater than 0.199185
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.688636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202602301 14.1570010103
2 0.6031062083 16.4113547548
3 0.6538428698 17.7919695418
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.755553174430986
@@ 1 2 -108.672707196179786
@@ 1 3 -108.621970534774860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4718 %
Double Excitation Contribution (+/-): 85.5422 % / 9.9861 %
||T1||/||T2|| : 0.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.114848 |
| 2 2 | 2 1 | 28 | | 0.054088 |
| 3 3 | 1 1 | 34 | | -0.114848 |
| 3 3 | 2 1 | 35 | | 0.054088 |
| 5 5 | 1 1 | 41 | | -0.088300 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.880101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9026
Printed all single excitations greater than 0.042293
Printed all double excitations greater than 0.195477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7070 %
Double Excitation Contribution (+/-): 0.4084 % / 1.8846 %
||T1||/||T2|| : 6.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965347 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030318 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048262 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1880 %
Double Excitation Contribution (+/-): 0.7671 % / 30.0449 %
||T1||/||T2|| : 1.4985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.740548 |
| 5 5 | 2 1 | 42 | | 0.276455 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.329601 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.138271 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.329601 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.138271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.166359
Printed all double excitations greater than 0.111017
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= 0.653843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521773 14.198161
2 0.603373 16.418614
3 0.654695 17.815151
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= 0.654695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521740 14.197265
2 0.603370 16.418523
3 0.654688 17.814965
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.621125480380357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6308 %
Double Excitation Contribution (+/-): 85.4039 % / 9.9653 %
||T1||/||T2|| : 0.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.117834 |
| 2 2 | 2 1 | 28 | | 0.054445 |
| 3 3 | 1 1 | 34 | | -0.117834 |
| 3 3 | 2 1 | 35 | | 0.054445 |
| 5 5 | 1 1 | 41 | | -0.088674 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.879400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.043039
Printed all double excitations greater than 0.195314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7205 %
Double Excitation Contribution (+/-): 0.4068 % / 1.8727 %
||T1||/||T2|| : 6.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965433 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030271 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048157 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8522 %
Double Excitation Contribution (+/-): 0.7656 % / 29.3823 %
||T1||/||T2|| : 1.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.744318 |
| 5 5 | 2 1 | 42 | | 0.277405 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.325456 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.136692 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.325456 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.136693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.167155
Printed all double excitations greater than 0.109814
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= 0.603370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523890 14.255782
2 0.603745 16.428734
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= 0.603745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523877 14.255409
2 0.603744 16.428696
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.672069902370808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8626 %
Double Excitation Contribution (+/-): 85.2028 % / 9.9346 %
||T1||/||T2|| : 0.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.122046 |
| 2 2 | 2 1 | 28 | | 0.054962 |
| 3 3 | 1 1 | 34 | | -0.122045 |
| 3 3 | 2 1 | 35 | | 0.054962 |
| 5 5 | 1 1 | 41 | | -0.089264 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.878392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9030
Printed all single excitations greater than 0.044103
Printed all double excitations greater than 0.195077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7417 %
Double Excitation Contribution (+/-): 0.4048 % / 1.8536 %
||T1||/||T2|| : 6.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.965574 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030228 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048037 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030055
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527060 14.342030
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526937 14.338687
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526941 14.338802
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.748872109573085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2082 %
Double Excitation Contribution (+/-): 84.9034 % / 9.8884 %
||T1||/||T2|| : 0.2344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.128066 |
| 2 2 | 2 1 | 28 | | 0.055699 |
| 3 3 | 1 1 | 34 | | -0.128060 |
| 3 3 | 2 1 | 35 | | 0.055697 |
| 5 5 | 1 1 | 41 | | -0.090149 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.876899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.045643
Printed all double excitations greater than 0.194722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.617062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800109932 10.3406251400
2 0.4983332459 13.5603374197
3 0.5265558689 14.3283140565
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895802411327068
@@ 2 2 -108.777480158595779
@@ 2 3 -108.749257535632452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2133 %
Double Excitation Contribution : 71.7867 %
||T1||/||T2|| : 0.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.518993 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.625604 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.216802 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.470377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.106232
Printed all double excitations greater than 0.169454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9680 %
Double Excitation Contribution : 74.0320 %
||T1||/||T2|| : 0.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.500435 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.180796 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.670127 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.441140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.101918
Printed all double excitations greater than 0.172084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2828 %
Double Excitation Contribution : 61.7172 %
||T1||/||T2|| : 0.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.605942 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.375901 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.295584 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.539760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.123746
Printed all double excitations greater than 0.157121
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= 0.526556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383013 10.422326
2 0.501417 13.644245
3 0.529409 14.405945
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= 0.529409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382918 10.419736
2 0.501331 13.641907
3 0.529331 14.403816
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.746482885674183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2817 %
Double Excitation Contribution : 70.7183 %
||T1||/||T2|| : 0.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.528912 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.621434 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215594 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.465191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.108225
Printed all double excitations greater than 0.168188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7471 %
Double Excitation Contribution : 72.2529 %
||T1||/||T2|| : 0.6197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.517695 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.654765 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.451607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.105351
Printed all double excitations greater than 0.170003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3800 %
Double Excitation Contribution : 63.6200 %
||T1||/||T2|| : 0.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.590087 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.391065 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.286958 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.554566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.120632
Printed all double excitations greater than 0.159524
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= 0.501331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383803 10.443811
2 0.502235 13.666502
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= 0.502235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383773 10.442986
2 0.502211 13.665866
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.773602069611655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6047 %
Double Excitation Contribution : 70.3953 %
||T1||/||T2|| : 0.6485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.531873 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.620151 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215283 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.463609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.108820
Printed all double excitations greater than 0.167804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2961 %
Double Excitation Contribution : 71.7039 %
||T1||/||T2|| : 0.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.522908 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.649808 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.454692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.106388
Printed all double excitations greater than 0.169356
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387240 10.537336
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387147 10.534808
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.888666316942690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8972 %
Double Excitation Contribution : 69.1028 %
||T1||/||T2|| : 0.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.543568 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.615060 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213936 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.457153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.111170
Printed all double excitations greater than 0.166256
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.544950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640532429 9.9063926663
2 0.3839800408 10.4486284196
3 0.4407527477 11.9934923603
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.911760161595311
@@ 2 2 -108.891833363711058
@@ 2 3 -108.835060656789906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5125 %
Double Excitation Contribution (+/-): 0.1824 % / 16.3051 %
||T1||/||T2|| : 2.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.900740 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.213943 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.301652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.182770
Printed all double excitations greater than 0.081210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5113 %
Double Excitation Contribution (+/-): 18.7161 % / 67.7726 %
||T1||/||T2|| : 0.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.103769 |
| 6 5 | 1 1 | 31 | | 0.340552 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592099 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.419871 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209246 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.486625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.073515
Printed all double excitations greater than 0.185999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0637 %
Double Excitation Contribution (+/-): 23.6734 % / 27.2630 %
||T1||/||T2|| : 0.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.688715 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.474814 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.321582 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.367740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.140091
Printed all double excitations greater than 0.142739
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= 0.440753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365891 9.956403
2 0.388078 10.560131
3 0.444629 12.098976
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= 0.444629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365841 9.955028
2 0.387930 10.556115
3 0.444490 12.095193
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= 0.444490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365842 9.955071
2 0.387935 10.556252
3 0.444495 12.095323
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.831318438850431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2205 %
Double Excitation Contribution (+/-): 0.1687 % / 14.6107 %
||T1||/||T2|| : 2.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.909989 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209601 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.279753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.184630
Printed all double excitations greater than 0.076888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5182 %
Double Excitation Contribution (+/-): 18.2950 % / 70.1868 %
||T1||/||T2|| : 0.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107365 |
| 6 5 | 1 1 | 31 | | 0.309428 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.597418 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.414964 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.192158 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.509836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.067877
Printed all double excitations greater than 0.188130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0687 %
Double Excitation Contribution (+/-): 24.8784 % / 29.0528 %
||T1||/||T2|| : 0.9242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.667300 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.486705 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.340018 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.376517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.135748
Printed all double excitations greater than 0.146876
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= 0.387935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366723 9.979052
2 0.390033 10.613329
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= 0.390033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366707 9.978609
2 0.389957 10.611276
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.885856174534823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9970 %
Double Excitation Contribution (+/-): 0.1644 % / 13.8386 %
||T1||/||T2|| : 2.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.914159 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.207078 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.269308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185469
Printed all double excitations greater than 0.074841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6669 %
Double Excitation Contribution (+/-): 18.0689 % / 71.2642 %
||T1||/||T2|| : 0.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.109003 |
| 6 5 | 1 1 | 31 | | 0.295070 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.599495 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.412310 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.520166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.065320
Printed all double excitations greater than 0.189032
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367042 9.987708
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367040 9.987675
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 -108.908773089495014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2843 %
Double Excitation Contribution (+/-): 0.1625 % / 13.5532 %
||T1||/||T2|| : 2.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.915699 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.206201 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.265302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.185779
Printed all double excitations greater than 0.074069
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.617062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800109932 10.3406251400
2 0.4983332459 13.5603374197
3 0.5265558689 14.3283140565
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.895802411327068
@@ 3 2 -108.777480158595779
@@ 3 3 -108.749257535632452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2133 %
Double Excitation Contribution : 71.7867 %
||T1||/||T2|| : 0.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.518993 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.216802 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.625604 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.470377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.106232
Printed all double excitations greater than 0.169454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9680 %
Double Excitation Contribution : 74.0320 %
||T1||/||T2|| : 0.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.500435 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.180796 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.441140 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.670127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.101918
Printed all double excitations greater than 0.172084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2828 %
Double Excitation Contribution : 61.7172 %
||T1||/||T2|| : 0.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.605942 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.295584 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.375901 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.539760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.123746
Printed all double excitations greater than 0.157121
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= 0.526556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383013 10.422326
2 0.501417 13.644245
3 0.529409 14.405945
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= 0.529409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382918 10.419736
2 0.501331 13.641907
3 0.529331 14.403816
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.746482885674183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2817 %
Double Excitation Contribution : 70.7183 %
||T1||/||T2|| : 0.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.528912 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215594 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.621434 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.465191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.108225
Printed all double excitations greater than 0.168188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7471 %
Double Excitation Contribution : 72.2529 %
||T1||/||T2|| : 0.6197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.517695 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.451607 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.654765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.105351
Printed all double excitations greater than 0.170003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3800 %
Double Excitation Contribution : 63.6200 %
||T1||/||T2|| : 0.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.590087 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.286958 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.391065 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.554566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.120632
Printed all double excitations greater than 0.159524
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= 0.501331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383803 10.443811
2 0.502235 13.666502
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= 0.502235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383773 10.442986
2 0.502211 13.665866
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.773602069611655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6047 %
Double Excitation Contribution : 70.3953 %
||T1||/||T2|| : 0.6485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.531873 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215283 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.620151 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.463609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.108820
Printed all double excitations greater than 0.167804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2961 %
Double Excitation Contribution : 71.7039 %
||T1||/||T2|| : 0.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.522908 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.454692 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.649808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.106388
Printed all double excitations greater than 0.169356
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387240 10.537336
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387147 10.534808
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.888666316942690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8972 %
Double Excitation Contribution : 69.1028 %
||T1||/||T2|| : 0.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.543568 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213936 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.615060 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.457153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.111170
Printed all double excitations greater than 0.166256
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.544950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640532429 9.9063926663
2 0.3839800408 10.4486284196
3 0.4407527477 11.9934923603
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.911760161595311
@@ 3 2 -108.891833363711058
@@ 3 3 -108.835060656789906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5125 %
Double Excitation Contribution (+/-): 0.1824 % / 16.3051 %
||T1||/||T2|| : 2.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.900740 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.213943 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.301652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.182770
Printed all double excitations greater than 0.081210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5113 %
Double Excitation Contribution (+/-): 18.7161 % / 67.7726 %
||T1||/||T2|| : 0.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.103769 |
| 7 5 | 1 1 | 31 | | 0.340552 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209246 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592099 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.419871 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.486625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.073515
Printed all double excitations greater than 0.185999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0637 %
Double Excitation Contribution (+/-): 23.6734 % / 27.2630 %
||T1||/||T2|| : 0.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.688715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.321582 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.474814 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.367740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.140091
Printed all double excitations greater than 0.142739
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= 0.440753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365891 9.956403
2 0.388078 10.560131
3 0.444629 12.098976
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= 0.444629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365841 9.955028
2 0.387930 10.556115
3 0.444490 12.095193
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= 0.444490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365842 9.955071
2 0.387935 10.556252
3 0.444495 12.095323
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.831318438850431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2205 %
Double Excitation Contribution (+/-): 0.1687 % / 14.6107 %
||T1||/||T2|| : 2.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.909989 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209601 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.279753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.184630
Printed all double excitations greater than 0.076888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5182 %
Double Excitation Contribution (+/-): 18.2950 % / 70.1868 %
||T1||/||T2|| : 0.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.107365 |
| 7 5 | 1 1 | 31 | | 0.309428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.192158 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.597418 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.414964 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.509836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.067877
Printed all double excitations greater than 0.188130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0687 %
Double Excitation Contribution (+/-): 24.8784 % / 29.0528 %
||T1||/||T2|| : 0.9242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.667300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.340018 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.486705 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.376517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.135748
Printed all double excitations greater than 0.146876
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= 0.387935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366723 9.979052
2 0.390033 10.613329
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= 0.390033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366707 9.978609
2 0.389957 10.611276
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.885856174534808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9970 %
Double Excitation Contribution (+/-): 0.1644 % / 13.8386 %
||T1||/||T2|| : 2.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.914159 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.207078 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.269308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185469
Printed all double excitations greater than 0.074841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6669 %
Double Excitation Contribution (+/-): 18.0689 % / 71.2642 %
||T1||/||T2|| : 0.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.109003 |
| 7 5 | 1 1 | 31 | | 0.295070 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.599495 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.412310 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.520166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.065320
Printed all double excitations greater than 0.189032
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367042 9.987708
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367040 9.987675
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 -108.908773089495014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2843 %
Double Excitation Contribution (+/-): 0.1625 % / 13.5532 %
||T1||/||T2|| : 2.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.915699 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.206201 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.265302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.185779
Printed all double excitations greater than 0.074069
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 0.575253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4186532003 11.3921330854
2 0.4794025763 13.0452076941
3 0.4973492216 13.5335607542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.857160204181056
@@ 4 2 -108.796410828257777
@@ 4 3 -108.778464182974190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009789 |
| 3 2 | 5 1 | 11 | | -0.009789 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489555 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489555 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489555 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.002769
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1027 %
Double Excitation Contribution : 99.8973 %
||T1||/||T2|| : 0.0321
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 | 14 | | -0.016736 |
| 2 3 | 2 1 | 15 | | 0.008088 |
| 3 2 | 1 1 | 7 | | -0.016736 |
| 3 2 | 2 1 | 8 | | 0.008088 |
| 4 1 | 1 2 | 4 | | -0.014580 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.395633 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.299152 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.557451 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.299152 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.557451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.006408
Printed all double excitations greater than 0.199897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2553 %
Double Excitation Contribution : 97.7447 %
||T1||/||T2|| : 0.1519
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 | 14 | | -0.097135 |
| 2 3 | 2 1 | 15 | | 0.038042 |
| 3 2 | 1 1 | 7 | | -0.097135 |
| 3 2 | 2 1 | 8 | | 0.038042 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.459637 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.587785 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.587785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.030035
Printed all double excitations greater than 0.197732
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= 0.497349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420797 11.450481
2 0.482628 13.132990
3 0.499769 13.599393
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= 0.499769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420732 11.448708
2 0.482533 13.130379
3 0.499695 13.597396
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.776118288247446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009800 |
| 3 2 | 5 1 | 11 | | -0.009800 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489528 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489527 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489528 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.002772
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0963 %
Double Excitation Contribution : 99.9037 %
||T1||/||T2|| : 0.0311
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 | 14 | | -0.016264 |
| 2 3 | 2 1 | 15 | | 0.007753 |
| 3 2 | 1 1 | 7 | | -0.016264 |
| 3 2 | 2 1 | 8 | | 0.007753 |
| 4 1 | 1 2 | 4 | | -0.013953 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.375982 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.308477 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.559170 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.308477 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.559170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.006208
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4197 %
Double Excitation Contribution : 97.5803 %
||T1||/||T2|| : 0.1575
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 | 14 | | -0.100827 |
| 2 3 | 2 1 | 15 | | 0.039095 |
| 3 2 | 1 1 | 7 | | -0.100827 |
| 3 2 | 2 1 | 8 | | 0.039095 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.455120 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.586208 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.586208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.031111
Printed all double excitations greater than 0.197565
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= 0.482533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421193 11.461248
2 0.483215 13.148948
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= 0.483215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421175 11.460753
2 0.483187 13.148188
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.792626368689355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009797 |
| 3 2 | 5 1 | 11 | | -0.009797 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489523 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489522 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489523 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.002771
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0949 %
Double Excitation Contribution : 99.9051 %
||T1||/||T2|| : 0.0308
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 | 14 | | -0.016134 |
| 2 3 | 2 1 | 15 | | 0.007678 |
| 3 2 | 1 1 | 7 | | -0.016134 |
| 3 2 | 2 1 | 8 | | 0.007678 |
| 4 1 | 1 2 | 4 | | -0.013846 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.372535 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.310278 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.559333 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.310278 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.559333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.006161
Printed all double excitations greater than 0.199905
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422792 11.504759
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422751 11.503629
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.853062787523228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution : 99.9808 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009808 |
| 3 2 | 5 1 | 11 | | -0.009808 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489501 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489501 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489501 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.002774
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 0.589412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3502778354 9.5315447580
2 0.4023869636 10.9495062675
3 0.4833060693 13.1514271438
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.925535569175608
@@ 4 2 -108.873426440930672
@@ 4 3 -108.792507335187622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2722 %
Double Excitation Contribution (+/-): 0.0674 % / 99.6603 %
||T1||/||T2|| : 0.0522
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 | 14 | | -0.033847 |
| 3 2 | 1 1 | 7 | | -0.033847 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488601 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483914 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488601 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.010435
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8263 %
Double Excitation Contribution (+/-): 0.1966 % / 98.9771 %
||T1||/||T2|| : 0.0913
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 | 14 | | -0.060999 |
| 2 3 | 2 1 | 15 | | 0.018380 |
| 3 2 | 1 1 | 7 | | 0.060999 |
| 3 2 | 2 1 | 8 | | -0.018380 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.473331 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487594 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.473331 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.487594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.018180
Printed all double excitations greater than 0.199172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0388 %
Double Excitation Contribution (+/-): 1.0272 % / 97.9340 %
||T1||/||T2|| : 0.1025
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 | 14 | | 0.064679 |
| 2 3 | 2 1 | 15 | | -0.030039 |
| 3 2 | 1 1 | 7 | | -0.064679 |
| 3 2 | 2 1 | 8 | | 0.030039 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.888529 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.221753 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.221753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.020384
Printed all double excitations greater than 0.198958
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= 0.483306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353422 9.617094
2 0.406127 11.051275
3 0.488198 13.284538
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= 0.488198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353281 9.613275
2 0.405962 11.046780
3 0.487984 13.278711
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= 0.487984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353288 9.613442
2 0.405969 11.046976
3 0.487993 13.278964
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.787820428460023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2740 %
Double Excitation Contribution (+/-): 0.0674 % / 99.6586 %
||T1||/||T2|| : 0.0524
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 | 14 | | -0.033967 |
| 3 2 | 1 1 | 7 | | -0.033967 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488650 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483778 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488650 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.010469
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8459 %
Double Excitation Contribution (+/-): 0.1936 % / 98.9605 %
||T1||/||T2|| : 0.0924
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 | 14 | | -0.061712 |
| 2 3 | 2 1 | 15 | | 0.018623 |
| 3 2 | 1 1 | 7 | | 0.061712 |
| 3 2 | 2 1 | 8 | | -0.018623 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.475412 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486557 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.475412 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.018395
Printed all double excitations greater than 0.199152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1426 %
Double Excitation Contribution (+/-): 1.0696 % / 97.7877 %
||T1||/||T2|| : 0.1075
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 | 14 | | 0.068105 |
| 2 3 | 2 1 | 15 | | -0.030981 |
| 3 2 | 1 1 | 7 | | -0.068105 |
| 3 2 | 2 1 | 8 | | 0.030981 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886120 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.220797 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.220797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.021379
Printed all double excitations greater than 0.198854
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= 0.405969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355577 9.675752
2 0.408655 11.120074
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= 0.408655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355504 9.673760
2 0.408570 11.117753
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.867243485737106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2753 %
Double Excitation Contribution (+/-): 0.0674 % / 99.6573 %
||T1||/||T2|| : 0.0525
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 | 14 | | -0.034053 |
| 3 2 | 1 1 | 7 | | -0.034053 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488690 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483682 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488690 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.010494
Printed all double excitations greater than 0.199725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8617 %
Double Excitation Contribution (+/-): 0.1916 % / 98.9468 %
||T1||/||T2|| : 0.0932
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 | 14 | | -0.062279 |
| 2 3 | 2 1 | 15 | | 0.018811 |
| 3 2 | 1 1 | 7 | | 0.062279 |
| 3 2 | 2 1 | 8 | | -0.018811 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.476894 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485729 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.476894 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.485729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.018565
Printed all double excitations greater than 0.199136
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356927 9.712479
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356890 9.711458
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.918923889932799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2764 %
Double Excitation Contribution (+/-): 0.0674 % / 99.6562 %
||T1||/||T2|| : 0.0526
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 | 14 | | -0.034128 |
| 3 2 | 1 1 | 7 | | -0.034128 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488740 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483596 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488740 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.010515
Printed all double excitations greater than 0.199723
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.621426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255006240 6.1361841186
2 0.3488226429 9.4919469560
3 0.5924128856 16.1203746420
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.050312780551465
@@ 5 2 -108.926990761666588
@@ 5 3 -108.683400518889925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8611 %
Double Excitation Contribution : 4.1389 %
||T1||/||T2|| : 4.8126
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 | 29 | | 0.688012 |
| 7 3 | 1 1 | 37 | | -0.688012 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058960 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.061733 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.058960 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4043 %
Double Excitation Contribution : 3.5957 %
||T1||/||T2|| : 5.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.286158 |
| 5 1 | 2 2 | 16 | | 0.257718 |
| 6 2 | 1 1 | 29 | | 0.628503 |
| 7 3 | 1 1 | 37 | | 0.628503 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059232 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0016 %
Double Excitation Contribution : 7.9984 %
||T1||/||T2|| : 3.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.897965 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058070 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077605 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.091961 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.091961 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067039 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.064004 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067039 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.064004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056563
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= 0.592413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226188 6.154877
2 0.350822 9.546343
3 0.592895 16.133498
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= 0.592895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226177 6.154586
2 0.350792 9.545537
3 0.592888 16.133303
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.682925412740744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8600 %
Double Excitation Contribution : 4.1400 %
||T1||/||T2|| : 4.8119
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 | 29 | | 0.687986 |
| 7 3 | 1 1 | 37 | | -0.687986 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058807 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.061634 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.058807 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3927 %
Double Excitation Contribution : 3.6073 %
||T1||/||T2|| : 5.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.289271 |
| 5 1 | 2 2 | 16 | | 0.259178 |
| 6 2 | 1 1 | 29 | | 0.627402 |
| 7 3 | 1 1 | 37 | | 0.627402 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059177 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0270 %
Double Excitation Contribution : 7.9730 %
||T1||/||T2|| : 3.3974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.897452 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058001 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077517 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.091765 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.091765 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.066825 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.063890 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.066825 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.063890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056473
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= 0.350792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231040 6.286930
2 0.364066 9.906752
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= 0.364066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230809 6.280619
2 0.363465 9.890391
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= 0.363465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230819 6.280896
2 0.363490 9.891069
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.912323289574942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8546 %
Double Excitation Contribution : 4.1454 %
||T1||/||T2|| : 4.8086
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 | 29 | | 0.687810 |
| 7 3 | 1 1 | 37 | | -0.687810 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057609 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060999 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057609 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3171 %
Double Excitation Contribution : 3.6829 %
||T1||/||T2|| : 5.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | -0.310204 |
| 5 1 | 2 2 | 16 | | 0.268597 |
| 6 2 | 1 1 | 29 | | 0.619811 |
| 7 3 | 1 1 | 37 | | 0.619811 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058705 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038382
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233004 6.340366
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232972 6.339488
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.042841493432690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8540 %
Double Excitation Contribution : 4.1460 %
||T1||/||T2|| : 4.8083
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 | 29 | | 0.687738 |
| 7 3 | 1 1 | 37 | | -0.687738 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057048 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060669 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057048 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040724
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.492086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219351102 3.3180231325
2 0.1698919752 4.6229958105
3 0.4855364632 13.2121192480
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.153878294322226
@@ 5 2 -109.105921429360635
@@ 5 3 -108.790276941333005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3519 %
Double Excitation Contribution (+/-): 0.1614 % / 0.4866 %
||T1||/||T2|| : 12.3818
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 | 29 | | 0.694371 |
| 7 3 | 1 1 | 37 | | 0.694371 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004845 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004845 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003933 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006705 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006011 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003377 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003933 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006705 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006011 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003377 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008745 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003381 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004356 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003410 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005090 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003364 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004094 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004357 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004570 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005155 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010947 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004094 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003410 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004357 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004570 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005155 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003781 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003365 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005509 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008745 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009097 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003381 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003290 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009562 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004467 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010947 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005090 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003364 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004356 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003513 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006966 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004093 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006131 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003391 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006131 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012154 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003507 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003885 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004086 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012154 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004086 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003687 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005021 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003684 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003936 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003649 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004830 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004472 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006334 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003298 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005081 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003746 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012568 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015224 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004612 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004126 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005187 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003403 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012568 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003298 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003746 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004058 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004530 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003513 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006966 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012154 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003649 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004830 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006131 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003391 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004086 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004093 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012154 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003507 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003885 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004086 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005021 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003687 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003936 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006131 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012568 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005081 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004472 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006334 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003298 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003746 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015224 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004126 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005187 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003403 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012568 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003746 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004612 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004058 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004530 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005509 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009097 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003290 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009562 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004467 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003781 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3176 %
Double Excitation Contribution (+/-): 0.1059 % / 0.5765 %
||T1||/||T2|| : 12.0641
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 | 29 | | -0.697126 |
| 7 3 | 1 1 | 37 | | 0.697126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004468 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004468 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003825 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006619 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005798 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003355 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003825 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006619 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005798 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003355 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010431 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012817 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004352 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003522 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004516 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003397 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012906 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005343 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004883 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004197 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004383 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005263 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010064 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004400 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003397 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004197 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004383 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005263 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004400 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006160 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010431 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004449 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012817 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004352 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012906 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005343 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010064 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004883 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003522 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004516 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003638 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003638 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003503 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003467 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006688 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003991 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005594 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003387 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003709 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012250 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003528 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003875 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004144 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003518 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003893 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004342 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003775 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003766 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003912 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004608 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003570 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005990 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004909 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004014 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003750 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012368 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003490 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015401 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004571 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004310 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004354 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005386 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003501 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003488 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004191 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003807 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004476 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003503 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003467 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006688 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003518 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003912 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004608 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005594 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003387 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003709 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012250 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003528 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004144 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004342 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003775 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003893 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003766 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003488 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004191 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004909 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003570 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005990 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004310 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004014 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003750 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003490 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015401 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004354 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005386 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003501 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012368 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004571 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003807 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004476 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005564 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006719 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007032 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004860 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005239 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007421 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005564 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006719 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006160 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007032 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004449 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004860 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005239 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9298 %
Double Excitation Contribution (+/-): 0.2766 % / 1.7936 %
||T1||/||T2|| : 6.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.891223 |
| 5 1 | 2 2 | 16 | | -0.386529 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042772 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042772 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.045088 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.045088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028776
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= 0.485536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121978 3.319180
2 0.169985 4.625514
3 0.485559 13.212726
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.790254635101803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3519 %
Double Excitation Contribution (+/-): 0.1614 % / 0.4866 %
||T1||/||T2|| : 12.3818
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 | 29 | | 0.694371 |
| 7 3 | 1 1 | 37 | | 0.694371 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004845 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004845 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003933 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006705 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006011 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003377 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003933 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006705 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006011 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003377 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008745 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003381 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004356 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003410 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005090 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003364 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004094 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004357 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004570 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005155 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010947 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004094 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003410 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004357 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004570 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005155 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003781 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003365 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005509 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008745 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009097 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003381 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003290 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009562 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004467 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010947 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005090 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003364 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004356 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003513 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006966 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004093 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006131 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003391 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006131 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012154 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003507 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003885 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004086 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012154 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004086 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003687 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005021 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003684 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003936 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003649 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004830 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004472 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006334 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003298 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005081 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003746 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012568 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015224 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004612 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004126 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005187 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003403 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012568 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003298 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003746 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004058 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004530 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003513 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006966 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012154 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003649 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004830 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006131 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003391 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004086 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004093 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012154 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003507 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003885 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004086 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005021 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003687 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003936 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006131 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012568 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005081 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004472 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006334 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003298 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003746 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015224 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004126 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005187 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003403 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012568 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003746 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004612 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004058 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004530 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005509 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009097 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003290 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009562 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004467 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003781 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3176 %
Double Excitation Contribution (+/-): 0.1059 % / 0.5765 %
||T1||/||T2|| : 12.0641
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 | 29 | | -0.697126 |
| 7 3 | 1 1 | 37 | | 0.697126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004468 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004468 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003825 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006619 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005798 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003355 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003825 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006619 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005798 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003355 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010431 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012817 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004352 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003522 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004516 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003397 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012906 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005343 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004883 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004197 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004383 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005263 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010064 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004400 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003397 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004197 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004383 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005263 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004400 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006160 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010431 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004449 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012817 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004352 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012906 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005343 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010064 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004883 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003522 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004516 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003638 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003638 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003503 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003467 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006688 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003991 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005594 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003387 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003709 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012250 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003528 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003875 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004144 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003518 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003893 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004342 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003775 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003766 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003912 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004608 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003570 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005990 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004909 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004014 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003750 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012368 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003490 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015401 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004571 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004310 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004354 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005386 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003501 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003488 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004191 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003807 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004476 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003503 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003467 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006688 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003518 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003912 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004608 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005594 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003387 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003709 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012250 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003528 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004144 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004342 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003775 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003893 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003766 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003488 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004191 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004909 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003570 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005990 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004310 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004014 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003750 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003490 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015401 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004354 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005386 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003501 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012368 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004571 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003807 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004476 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005564 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006719 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007032 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004860 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005239 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007421 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005564 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006719 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006160 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007032 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004449 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004860 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005239 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9298 %
Double Excitation Contribution (+/-): 0.2766 % / 1.7936 %
||T1||/||T2|| : 6.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.891223 |
| 5 1 | 2 2 | 16 | | -0.386529 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042772 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042772 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.045088 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.045088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028776
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= 0.169985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123925 3.372168
2 0.173877 4.731446
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= 0.173877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123906 3.371667
2 0.173839 4.730394
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.101974603706168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3575 %
Double Excitation Contribution (+/-): 0.1608 % / 0.4817 %
||T1||/||T2|| : 12.4356
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 | 29 | | 0.694188 |
| 7 3 | 1 1 | 37 | | 0.694188 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004885 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004885 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003928 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006730 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006027 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003388 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003928 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006730 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006027 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003388 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008591 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003325 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004240 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003398 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005069 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003363 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003966 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004321 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004527 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005111 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010814 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003966 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003398 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004321 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004527 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005111 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003747 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003348 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005634 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008591 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009185 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003325 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003346 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009443 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004427 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010814 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005069 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003363 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004240 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004094 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004094 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003506 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006956 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004059 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006112 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003397 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006112 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012107 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003495 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003875 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004080 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012107 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004080 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003675 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004977 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003938 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003630 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004773 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004480 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006337 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005092 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003744 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012526 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015022 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004569 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003969 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005093 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003369 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012526 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003297 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008239 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003744 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004063 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004526 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003506 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006956 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012107 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003630 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004773 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006112 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003397 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004080 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004059 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012107 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003495 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004080 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004977 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003643 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003675 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003938 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006112 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003297 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012526 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005092 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004480 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006337 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003297 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008239 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003744 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015022 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003969 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005093 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003369 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012526 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003744 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004569 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004063 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004526 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005634 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009185 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003346 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009443 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004427 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003747 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3183 %
Double Excitation Contribution (+/-): 0.1044 % / 0.5773 %
||T1||/||T2|| : 12.0703
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 | 29 | | -0.696947 |
| 7 3 | 1 1 | 37 | | 0.696947 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004508 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004508 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003846 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006657 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005833 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003375 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003846 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006657 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005833 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003375 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010955 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013218 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004548 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003347 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004386 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003388 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012839 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005316 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004852 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004163 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004347 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005220 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009924 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004369 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003959 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003388 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004163 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004347 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005220 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004369 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003959 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005935 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010955 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004357 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013218 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004548 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012839 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005316 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009924 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004852 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003347 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004386 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003668 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003668 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003506 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003463 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006684 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003968 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005571 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003399 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003708 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012203 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003521 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003871 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004141 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003520 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003885 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004319 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003734 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003772 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003900 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004571 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003603 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006012 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004939 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004006 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003748 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012317 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015255 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004541 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004316 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004134 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005302 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003480 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003494 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004187 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003813 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004471 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003506 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003463 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006684 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003520 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003900 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004571 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005571 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003399 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003708 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003968 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012203 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003521 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003871 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004141 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004319 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003734 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003885 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003772 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003494 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004187 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004939 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003603 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006012 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004316 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004006 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003748 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015255 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004134 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005302 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003480 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012317 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004541 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003813 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004471 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005548 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006698 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006962 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004853 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005221 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007396 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003556 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005548 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006698 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005935 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006962 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004357 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003556 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004853 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005221 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124172 3.378888
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124171 3.378856
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.151642736433530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3584 %
Double Excitation Contribution (+/-): 0.1606 % / 0.4811 %
||T1||/||T2|| : 12.4439
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 | 29 | | 0.694171 |
| 7 3 | 1 1 | 37 | | 0.694171 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004887 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004887 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003928 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006727 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006029 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003388 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003928 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006727 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006029 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003388 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008569 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003319 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004230 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003396 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005065 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003362 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003952 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004316 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004521 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005104 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010794 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003952 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003396 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004316 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004521 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005104 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003739 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003344 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005640 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008569 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009195 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003319 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003352 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009421 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004419 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010794 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005065 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003362 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004230 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004096 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004096 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003429 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003505 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006954 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004055 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006110 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003399 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006110 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004106 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012100 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003494 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003874 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004079 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012100 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004079 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003673 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004971 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003640 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003938 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003626 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004767 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004476 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006338 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005092 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003743 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012520 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015001 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004563 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003955 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005083 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003364 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012520 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003297 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008233 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003743 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004063 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004524 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003429 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003505 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006954 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012100 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003626 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004767 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006110 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003399 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004106 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004079 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004055 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012100 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003494 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003874 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004079 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004971 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003640 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003673 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003938 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006110 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003297 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012520 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005092 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004476 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006338 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003297 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008233 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003743 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015001 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003955 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005083 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003364 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012520 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003743 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004563 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004063 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004524 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005640 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009195 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003352 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009421 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004419 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003739 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003204
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.702229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294891590 6.2447176776
2 0.5255119965 14.2999088440
3 0.6304005719 17.1540721688
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.046324245528865
@@ 6 2 -108.750301408016412
@@ 6 3 -108.645412832605260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0182 %
Double Excitation Contribution : 6.9818 %
||T1||/||T2|| : 3.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.955855 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062796 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054617 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.152306 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092639 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8926 %
Double Excitation Contribution : 7.1074 %
||T1||/||T2|| : 3.6152
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 | 17 | | 0.892671 |
| 5 2 | 2 1 | 18 | | -0.300779 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.147170 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.071395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8166 %
Double Excitation Contribution : 67.1834 %
||T1||/||T2|| : 0.6989
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 | 17 | | 0.180574 |
| 6 1 | 1 1 | 1 | | -0.510816 |
| 6 1 | 1 2 | 9 | | 0.120346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.596533 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.218632 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.452015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.114572
Printed all double excitations greater than 0.163931
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= 0.630401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230333 6.267679
2 0.526875 14.337001
3 0.633435 17.236644
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= 0.633435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230300 6.266776
2 0.526822 14.335562
3 0.633313 17.233318
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= 0.633313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230301 6.266812
2 0.526824 14.335621
3 0.633318 17.233462
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.642495316220362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0515 %
Double Excitation Contribution : 6.9485 %
||T1||/||T2|| : 3.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.956001 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062600 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054306 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.151960 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092403 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192926
Printed all double excitations greater than 0.052720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0042 %
Double Excitation Contribution : 6.9958 %
||T1||/||T2|| : 3.6461
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 | 17 | | 0.893098 |
| 5 2 | 2 1 | 18 | | -0.301472 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144580 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.071160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2242 %
Double Excitation Contribution : 66.7758 %
||T1||/||T2|| : 0.7054
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 | 17 | | 0.177477 |
| 6 1 | 1 1 | 1 | | -0.515499 |
| 6 1 | 1 2 | 9 | | 0.121133 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.594273 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.216738 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.451089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.115281
Printed all double excitations greater than 0.163433
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= 0.526824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231440 6.297793
2 0.528642 14.385088
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= 0.528642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231422 6.297319
2 0.528614 14.384318
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.747199410738872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0998 %
Double Excitation Contribution : 6.9002 %
||T1||/||T2|| : 3.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.956217 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062326 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053896 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.151434 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092037 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1511 %
Double Excitation Contribution : 6.8489 %
||T1||/||T2|| : 3.6879
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 | 17 | | 0.893646 |
| 5 2 | 2 1 | 18 | | -0.302451 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141128 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.070803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193030
Printed all double excitations greater than 0.052341
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234061 6.369118
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234042 6.368597
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.041771772315997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2205 %
Double Excitation Contribution : 6.7795 %
||T1||/||T2|| : 3.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.956763 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061679 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052933 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150083 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091053 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193102
Printed all double excitations greater than 0.052075
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.692323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864500013 5.0735626214
2 0.4832294471 13.1493421465
3 0.5966271654 16.2350510282
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.089363403224439
@@ 6 2 -108.792583957432953
@@ 6 3 -108.679186239114614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.2663 % / 1.2445 %
||T1||/||T2|| : 8.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981799 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026754 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030636 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055451 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026809 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.1566 % / 1.2459 %
||T1||/||T2|| : 8.3846
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 | 17 | | 0.896241 |
| 5 2 | 2 1 | 18 | | -0.362875 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.052931 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.039146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3349 %
Double Excitation Contribution (+/-): 14.7611 % / 70.9040 %
||T1||/||T2|| : 0.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.127406 |
| 6 1 | 1 1 | 1 | | -0.332347 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.536254 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.367984 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.595244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.075723
Printed all double excitations greater than 0.185111
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= 0.596627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187566 5.103933
2 0.484758 13.190943
3 0.601141 16.357872
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= 0.601141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187514 5.102517
2 0.484697 13.189278
3 0.600941 16.352430
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= 0.600941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187516 5.102567
2 0.484700 13.189352
3 0.600949 16.352659
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.674864243084741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.2644 % / 1.2394 %
||T1||/||T2|| : 8.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981776 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026689 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030810 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055298 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026729 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6207 %
Double Excitation Contribution (+/-): 0.1559 % / 1.2234 %
||T1||/||T2|| : 8.4559
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 | 17 | | 0.895817 |
| 5 2 | 2 1 | 18 | | -0.363809 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.051739 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.038689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1376 %
Double Excitation Contribution (+/-): 14.3716 % / 70.4907 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.128620 |
| 6 1 | 1 1 | 1 | | -0.344522 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.531105 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.362943 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.596846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.077814
Printed all double excitations greater than 0.184242
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= 0.484700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188715 5.135206
2 0.486344 13.234094
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= 0.486344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188702 5.134847
2 0.486325 13.233570
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.789488648441122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.2623 % / 1.2327 %
||T1||/||T2|| : 8.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981754 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026614 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030981 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055082 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026640 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6460 %
Double Excitation Contribution (+/-): 0.1550 % / 1.1990 %
||T1||/||T2|| : 8.5355
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 | 17 | | 0.895375 |
| 5 2 | 2 1 | 18 | | -0.364781 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.050465 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.038053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023272
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191205 5.202955
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191190 5.202558
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.084622909423359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5264 %
Double Excitation Contribution (+/-): 0.2573 % / 1.2163 %
||T1||/||T2|| : 8.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.981731 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026458 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031240 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054539 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024279
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.702229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294891590 6.2447176776
2 0.5255119965 14.2999088440
3 0.6304005719 17.1540721688
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.046324245528865
@@ 7 2 -108.750301408016412
@@ 7 3 -108.645412832605246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0182 %
Double Excitation Contribution : 6.9818 %
||T1||/||T2|| : 3.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.955855 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062796 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054617 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092639 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.152306 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8926 %
Double Excitation Contribution : 7.1074 %
||T1||/||T2|| : 3.6152
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 | 20 | | 0.892671 |
| 5 3 | 2 1 | 21 | | -0.300779 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.147170 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.071395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8166 %
Double Excitation Contribution : 67.1834 %
||T1||/||T2|| : 0.6989
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 | 20 | | 0.180574 |
| 7 1 | 1 1 | 1 | | -0.510816 |
| 7 1 | 1 2 | 9 | | 0.120346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.218632 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.596533 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.452015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.114572
Printed all double excitations greater than 0.163931
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= 0.630401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230333 6.267679
2 0.526875 14.337001
3 0.633435 17.236644
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= 0.633435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230300 6.266776
2 0.526822 14.335562
3 0.633313 17.233318
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= 0.633313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230301 6.266812
2 0.526824 14.335621
3 0.633318 17.233462
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.642495316220362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0515 %
Double Excitation Contribution : 6.9485 %
||T1||/||T2|| : 3.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.956001 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062600 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054306 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092403 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.151960 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192926
Printed all double excitations greater than 0.052720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0042 %
Double Excitation Contribution : 6.9958 %
||T1||/||T2|| : 3.6461
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 | 20 | | 0.893098 |
| 5 3 | 2 1 | 21 | | -0.301472 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144580 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.071160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2242 %
Double Excitation Contribution : 66.7758 %
||T1||/||T2|| : 0.7054
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 | 20 | | 0.177477 |
| 7 1 | 1 1 | 1 | | -0.515499 |
| 7 1 | 1 2 | 9 | | 0.121133 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.216738 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.594273 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.451089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.115281
Printed all double excitations greater than 0.163433
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= 0.526824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231440 6.297793
2 0.528642 14.385088
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= 0.528642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231422 6.297319
2 0.528614 14.384318
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.747199410738872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0998 %
Double Excitation Contribution : 6.9002 %
||T1||/||T2|| : 3.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.956217 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062326 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053896 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092037 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.151434 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1511 %
Double Excitation Contribution : 6.8489 %
||T1||/||T2|| : 3.6879
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 | 20 | | 0.893646 |
| 5 3 | 2 1 | 21 | | -0.302451 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141128 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.070803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193030
Printed all double excitations greater than 0.052341
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234061 6.369118
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234042 6.368597
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.041771772315997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2205 %
Double Excitation Contribution : 6.7795 %
||T1||/||T2|| : 3.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.956763 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061679 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052933 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091053 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150083 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193102
Printed all double excitations greater than 0.052075
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.692323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864500013 5.0735626214
2 0.4832294471 13.1493421465
3 0.5966271654 16.2350510282
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.089363403224439
@@ 7 2 -108.792583957432967
@@ 7 3 -108.679186239114614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.2663 % / 1.2445 %
||T1||/||T2|| : 8.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981799 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026754 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026809 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055451 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030636 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.1566 % / 1.2459 %
||T1||/||T2|| : 8.3846
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 | 20 | | 0.896241 |
| 5 3 | 2 1 | 21 | | -0.362875 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.052931 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.039146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3349 %
Double Excitation Contribution (+/-): 14.7611 % / 70.9040 %
||T1||/||T2|| : 0.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.127406 |
| 7 1 | 1 1 | 1 | | -0.332347 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.367984 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.536254 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.595244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.075723
Printed all double excitations greater than 0.185111
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= 0.596627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187566 5.103933
2 0.484758 13.190943
3 0.601141 16.357872
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= 0.601141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187514 5.102517
2 0.484697 13.189278
3 0.600941 16.352430
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= 0.600941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187516 5.102567
2 0.484700 13.189352
3 0.600949 16.352659
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.674864243084741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.2644 % / 1.2394 %
||T1||/||T2|| : 8.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981776 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026689 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026729 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055298 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030810 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6207 %
Double Excitation Contribution (+/-): 0.1559 % / 1.2234 %
||T1||/||T2|| : 8.4559
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 | 20 | | 0.895817 |
| 5 3 | 2 1 | 21 | | -0.363809 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.051739 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.038689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1376 %
Double Excitation Contribution (+/-): 14.3716 % / 70.4907 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.128620 |
| 7 1 | 1 1 | 1 | | -0.344522 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.362943 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.531105 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.596846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.077814
Printed all double excitations greater than 0.184242
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= 0.484700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188715 5.135206
2 0.486344 13.234094
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= 0.486344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188702 5.134847
2 0.486325 13.233570
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.789488648441122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.2623 % / 1.2327 %
||T1||/||T2|| : 8.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981754 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026614 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026640 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055082 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030981 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6460 %
Double Excitation Contribution (+/-): 0.1550 % / 1.1990 %
||T1||/||T2|| : 8.5355
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 | 20 | | 0.895375 |
| 5 3 | 2 1 | 21 | | -0.364781 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.050465 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.038053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023272
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191205 5.202955
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191190 5.202558
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.084622909423359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5264 %
Double Excitation Contribution (+/-): 0.2573 % / 1.2163 %
||T1||/||T2|| : 8.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.981731 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026458 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026371 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054539 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024279
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 0.859115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996538792 5.4328584171
2 0.2186644821 5.9501632344
3 0.8225133770 22.3817275192
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.076159525284467
@@ 8 2 -109.057148922469239
@@ 8 3 -108.453300027533203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4379 %
Double Excitation Contribution : 2.5621 %
||T1||/||T2|| : 6.1669
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 | 15 | | -0.692878 |
| 7 2 | 1 1 | 7 | | 0.692878 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007903 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007903 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006856 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006856 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011554 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010534 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011554 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010534 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013106 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023501 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013715 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009395 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019578 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020486 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007500 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009395 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014714 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014498 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013038 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013038 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014498 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013106 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019578 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020486 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007500 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009395 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023501 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013715 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009395 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014714 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006493 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006493 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006683 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007132 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013151 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023794 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011468 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007588 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008043 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023794 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008043 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008173 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007811 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007736 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011468 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010880 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010880 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008557 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008557 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006753 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024916 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007482 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006753 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024916 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007482 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007458 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009352 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006683 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007132 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013151 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011468 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011468 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007588 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023794 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008043 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023794 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008043 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008173 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007811 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007736 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006753 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006753 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010880 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008557 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010880 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008557 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024916 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024916 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007482 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007482 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007458 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009352 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013106 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016345 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009395 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006672 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017516 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006428 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009574 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009395 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006506 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018976 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009816 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009654 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014714 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008328 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010478 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009698 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013106 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006428 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009574 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009395 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006672 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016345 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009395 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009816 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009654 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014714 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008328 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010478 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009698 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018976 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017516 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.006403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8772 %
Double Excitation Contribution : 4.1228 %
||T1||/||T2|| : 4.8224
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 | 15 | | 0.688290 |
| 7 2 | 1 1 | 7 | | 0.688289 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060677 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062550 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060677 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9981 %
Double Excitation Contribution : 90.0019 %
||T1||/||T2|| : 0.3333
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 | 16 | | -0.216054 |
| 7 2 | 2 1 | 8 | | -0.216055 |
| 8 1 | 1 2 | 4 | | 0.065049 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.617846 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.617867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.063240
Printed all double excitations greater than 0.189739
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= 0.822513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200900 5.466759
2 0.219888 5.983450
3 0.825725 22.469116
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= 0.825725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200795 5.463909
2 0.219785 5.980649
3 0.825463 22.461989
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= 0.825463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200803 5.464134
2 0.219793 5.980871
3 0.825484 22.462557
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.450329615114867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4283 %
Double Excitation Contribution : 2.5717 %
||T1||/||T2|| : 6.1551
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 | 15 | | -0.692806 |
| 7 2 | 1 1 | 7 | | 0.692807 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007917 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007917 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006873 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006873 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011575 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010553 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011575 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010553 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013105 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023742 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013901 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009385 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019768 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020647 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007568 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009385 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014711 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014523 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013051 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013051 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014523 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013105 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019769 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020647 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007568 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009385 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023742 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013901 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009385 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014711 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006506 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006506 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006683 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007134 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013153 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023791 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011470 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007591 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008043 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023791 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008043 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008169 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007795 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007741 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011470 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010892 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010892 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008571 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008571 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006754 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024914 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007483 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006754 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024914 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007483 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007463 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009352 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006683 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007134 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013153 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011470 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011470 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007591 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023791 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008043 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023791 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008043 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008169 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007795 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007741 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006754 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006754 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010892 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008571 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010892 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008571 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024914 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024914 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007483 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007483 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007463 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009352 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013105 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016514 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009385 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006670 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017508 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006704 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009768 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009385 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006500 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018979 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009706 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009582 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014711 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008316 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010464 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009694 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013105 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006704 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009768 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009385 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006670 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016514 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009385 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009706 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009582 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014711 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008316 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010464 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009694 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018979 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017508 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8743 %
Double Excitation Contribution : 4.1257 %
||T1||/||T2|| : 4.8206
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 | 15 | | 0.688243 |
| 7 2 | 1 1 | 7 | | 0.688243 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060398 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062420 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060399 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3665 %
Double Excitation Contribution : 82.6335 %
||T1||/||T2|| : 0.4584
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 | 16 | | -0.290244 |
| 7 2 | 2 1 | 8 | | -0.290108 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.575493 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.576675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9122
Printed all single excitations greater than 0.083346
Printed all double excitations greater than 0.181806
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= 0.219793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214180 5.828124
2 0.233174 6.344996
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= 0.233174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213979 5.822656
2 0.232969 6.339415
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= 0.232969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213982 5.822737
2 0.232972 6.339497
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.042841168206621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3263 %
Double Excitation Contribution : 2.6737 %
||T1||/||T2|| : 6.0334
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 | 15 | | -0.691999 |
| 7 2 | 1 1 | 7 | | 0.691999 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008107 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008107 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007070 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007070 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011840 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010794 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011840 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010794 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013065 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026209 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015815 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006676 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009296 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021687 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022284 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008296 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009296 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014654 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014744 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013142 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013142 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014744 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013065 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021687 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022284 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008296 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009296 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026209 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015815 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006676 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009296 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014654 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006680 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006680 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006680 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007149 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013160 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023724 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011454 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007617 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008042 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023724 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008042 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008087 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007586 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007768 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011454 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010988 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010988 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008700 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008700 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006769 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024846 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007492 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006769 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024846 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007492 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007509 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009360 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006680 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007149 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013160 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011454 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011454 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007617 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023724 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008042 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023724 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008042 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008087 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007586 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007768 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006769 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006769 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010988 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008700 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010988 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008700 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024846 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024846 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007492 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007492 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007509 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009360 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013065 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018277 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009296 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006641 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017318 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009667 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011808 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009296 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018920 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008419 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008720 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014654 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008171 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010282 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009623 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013065 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009667 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011808 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009296 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006641 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018277 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009296 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008419 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008720 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014654 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008171 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010282 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009623 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018920 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.006541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8538 %
Double Excitation Contribution : 4.1462 %
||T1||/||T2|| : 4.8082
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 | 15 | | 0.687736 |
| 7 2 | 1 1 | 7 | | 0.687736 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057049 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.060677 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057049 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.060677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040724
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214263 5.830406
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214259 5.830297
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.061553930855652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3245 %
Double Excitation Contribution : 2.6755 %
||T1||/||T2|| : 6.0313
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 | 15 | | -0.691988 |
| 7 2 | 1 1 | 7 | | 0.691988 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008112 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008112 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007078 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007078 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011847 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010806 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011847 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010806 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013065 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026242 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015855 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006692 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009295 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021714 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022320 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008311 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009295 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014653 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014744 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013141 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013141 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014744 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013065 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021714 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022320 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008311 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009295 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026242 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015855 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006692 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009295 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014653 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006686 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006686 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006680 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007149 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013159 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023723 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011455 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007619 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008042 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023723 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008042 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008085 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007585 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007769 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011455 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010986 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010986 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008700 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008700 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006769 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024846 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007492 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006769 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024846 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007492 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007512 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009360 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006680 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007149 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013159 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011455 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011455 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007619 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023723 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008042 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023723 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008042 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008085 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007585 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007769 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006769 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006769 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010986 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008700 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010986 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008700 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024846 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024846 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007492 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007492 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007512 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009360 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013065 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018309 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009295 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006642 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017309 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009709 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011844 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009295 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018911 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008403 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008709 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014653 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008169 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010278 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009622 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013065 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009709 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011844 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009295 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006642 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018309 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009295 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008403 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008709 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014653 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008169 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010278 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009622 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018911 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.006543
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 0.762262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1650741153 4.4918951734
2 0.1943565893 5.2887118252
3 0.6510904375 17.7170720497
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.110739289269532
@@ 8 2 -109.081456815226545
@@ 8 3 -108.624722967046708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3184 %
Double Excitation Contribution (+/-): 0.1077 % / 0.5738 %
||T1||/||T2|| : 12.0716
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 | 15 | | 0.697342 |
| 7 2 | 1 1 | 7 | | 0.697342 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004421 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004421 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003796 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003796 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006571 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005753 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003329 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006571 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005753 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003329 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006633 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006127 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013300 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008567 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003521 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003886 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007296 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007296 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003886 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006423 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013300 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004555 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008567 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003521 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006633 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006127 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003602 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003602 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003498 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003469 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006688 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012291 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003921 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004641 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003370 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004147 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004012 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003511 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003533 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003875 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003898 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004359 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003817 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003759 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005613 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003531 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005959 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004864 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005485 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004295 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003796 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015537 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004596 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004612 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005469 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003480 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012412 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005254 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003519 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004020 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003751 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003799 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004477 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003498 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003469 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006688 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004012 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003370 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005613 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003511 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003533 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003875 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012291 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004147 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004359 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003817 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003898 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003759 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003921 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004641 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004864 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003531 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005959 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003480 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005485 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004295 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004020 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003796 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015537 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004612 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005469 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003519 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005254 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012412 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003751 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004596 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003799 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004477 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005576 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006736 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004007 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005242 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003406 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005447 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003527 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004592 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004869 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009291 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003744 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004670 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007443 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004234 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004423 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005306 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004910 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005576 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006736 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006423 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003527 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004555 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004592 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004869 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003406 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004007 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005242 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003744 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004670 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007443 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004234 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004423 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005306 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004910 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009291 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8050 %
Double Excitation Contribution (+/-): 0.1296 % / 1.0654 %
||T1||/||T2|| : 9.0930
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 | 15 | | 0.697291 |
| 7 2 | 1 1 | 7 | | -0.697291 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031099 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031695 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031099 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8823 %
Double Excitation Contribution (+/-): 0.6432 % / 97.4745 %
||T1||/||T2|| : 0.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.054691 |
| 8 1 | 1 2 | 4 | | -0.119390 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682500 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.027439
Printed all double excitations greater than 0.198109
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= 0.651090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167282 4.551988
2 0.196892 5.357691
3 0.655693 17.842326
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= 0.655693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167201 4.549782
2 0.196802 5.355247
3 0.655510 17.837347
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= 0.655510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167205 4.549870
2 0.196805 5.355344
3 0.655518 17.837540
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.620295868575823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3180 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5751 %
||T1||/||T2|| : 12.0675
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 | 15 | | 0.697245 |
| 7 2 | 1 1 | 7 | | 0.697245 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004439 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004439 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003812 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003812 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006593 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005773 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003341 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006593 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005773 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003341 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006787 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006268 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013401 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008679 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003567 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003896 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007286 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007286 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003896 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006312 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013401 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004504 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008679 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003567 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006787 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006268 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003619 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003619 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003501 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003468 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006689 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012271 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003915 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004626 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003377 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004146 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004003 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003515 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003531 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003875 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003895 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004353 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003800 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003762 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005605 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003551 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005971 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004885 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005489 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004301 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003659 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015473 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004583 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004500 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005431 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003484 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012392 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004192 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005247 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003512 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004017 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003751 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003807 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004476 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003501 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003468 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006689 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004003 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003377 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005605 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003515 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003531 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003875 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012271 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004146 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004353 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003800 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003895 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003762 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003915 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004626 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004885 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003551 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005971 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003484 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005489 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004301 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004017 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003659 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015473 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004500 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005431 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003512 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004192 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005247 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012392 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003751 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004583 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003807 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004476 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005571 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006728 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003802 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005383 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003402 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005428 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003715 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004731 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004864 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009259 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003654 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004605 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007434 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004221 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004408 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005288 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004895 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005571 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006728 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006312 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003715 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004504 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004731 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004864 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003402 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003802 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005383 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003654 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004605 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007434 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004221 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004408 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005288 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004895 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009259 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.1288 % / 1.0591 %
||T1||/||T2|| : 9.1203
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 | 15 | | 0.697225 |
| 7 2 | 1 1 | 7 | | -0.697225 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030613 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031469 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030613 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9187 %
Double Excitation Contribution (+/-): 0.6383 % / 97.4430 %
||T1||/||T2|| : 0.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.055581 |
| 8 1 | 1 2 | 4 | | -0.120416 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682279 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.027704
Printed all double excitations greater than 0.198072
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= 0.196805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173595 4.723754
2 0.204281 5.558765
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= 0.204281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173518 4.721676
2 0.204182 5.556065
Converged root to diff. 0.000099 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.071631778505889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3182 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5773 %
||T1||/||T2|| : 12.0695
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 | 15 | | 0.696959 |
| 7 2 | 1 1 | 7 | | 0.696959 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004504 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004504 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003845 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003845 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006654 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005831 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003373 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006654 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005831 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003373 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007196 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006617 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013656 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008949 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003681 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003925 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007253 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007253 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003925 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005953 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013656 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004364 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008949 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003681 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007196 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006617 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003666 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003666 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003506 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003463 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006685 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012206 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003901 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004574 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003397 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004141 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003970 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003520 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003522 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003871 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003886 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004321 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003738 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003772 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005573 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003601 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006011 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004938 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005495 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004315 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015265 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004543 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004150 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005308 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003494 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012321 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005222 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003481 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004007 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003748 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003813 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004471 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003506 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003463 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006685 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003970 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003397 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005573 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003520 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003522 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003871 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012206 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004141 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004321 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003738 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003886 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003772 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003901 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004574 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004938 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003601 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006011 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003494 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005495 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004315 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004007 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015265 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004150 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005308 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003481 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005222 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012321 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003748 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004543 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003813 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004471 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005550 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006699 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005735 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003389 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005361 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004229 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005084 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004854 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009149 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003362 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004396 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007398 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004166 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004350 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005223 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004853 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005550 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006699 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005953 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004229 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004364 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005084 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004854 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003389 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005735 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003362 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004396 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007398 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004166 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004350 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005223 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004853 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009149 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8359 %
Double Excitation Contribution (+/-): 0.1262 % / 1.0379 %
||T1||/||T2|| : 9.2143
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 | 15 | | 0.697048 |
| 7 2 | 1 1 | 7 | | -0.697048 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029175 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030750 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029175 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021579
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173841 4.730458
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173838 4.730370
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.101975483299029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3183 %
Double Excitation Contribution (+/-): 0.1044 % / 0.5773 %
||T1||/||T2|| : 12.0701
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 | 15 | | 0.696950 |
| 7 2 | 1 1 | 7 | | 0.696950 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004507 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004507 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003846 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003846 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006656 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005834 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003375 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006656 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005834 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003375 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007209 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006629 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013664 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008958 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003686 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003925 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007251 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007251 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003925 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005937 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013664 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004360 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008958 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003686 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007209 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006629 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003668 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003668 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003506 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003463 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006684 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012204 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003900 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004572 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003399 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003709 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004141 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003968 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003519 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003522 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003872 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003885 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004319 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003736 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003772 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005572 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003602 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006014 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004939 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005494 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004316 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015258 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004542 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004138 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005304 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003494 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012319 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005222 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003480 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004006 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003747 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003813 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004471 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003506 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003463 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006684 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003968 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003399 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005572 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003709 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003519 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003522 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003872 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012204 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004141 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004319 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003736 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003885 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003772 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003900 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004572 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004939 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003602 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006014 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003494 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005494 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004316 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004006 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015258 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004138 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005304 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003480 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005222 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012319 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003747 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004542 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003813 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004471 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005548 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006698 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005747 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003389 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005356 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004247 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005095 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004853 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009142 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003349 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004389 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007396 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004163 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004346 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005220 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004852 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005548 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006698 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005937 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004247 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004360 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005095 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004853 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003389 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005747 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003349 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004389 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007396 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004163 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004346 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005220 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004852 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009142 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8071491021
Total MP2 energy: -109.2826278258
Total CC2 energy: -109.3039264806
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6375459 | 17.34851 | 139925.156 | 93.23 |
| ^1Ag | 2 | 0.7348278 | 19.99568 | 161276.063 | 89.20 |
| ^1Ag | 3 | 0.7708525 | 20.97596 | 169182.566 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6059256 | 16.48807 | 132985.301 | 97.70 |
| ^3Ag | 2 | 0.6923698 | 18.84034 | 151957.600 | 97.21 |
| ^3Ag | 3 | 0.7539533 | 20.51611 | 165473.615 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4721454 | 12.84773 | 103623.941 | 86.43 |
| ^1B3u | 2 | 0.6659919 | 18.12256 | 146168.330 | 96.27 |
| ^1B3u | 3 | 0.7511029 | 20.43855 | 164848.029 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3910288 | 10.64044 | 85820.904 | 97.18 |
| ^3B3u | 2 | 0.6410913 | 17.44498 | 140703.271 | 98.90 |
| ^3B3u | 3 | 0.7415890 | 20.17966 | 162759.964 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4721454 | 12.84773 | 103623.941 | 86.43 |
| ^1B2u | 2 | 0.6659919 | 18.12256 | 146168.330 | 96.27 |
| ^1B2u | 3 | 0.7511029 | 20.43855 | 164848.029 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3910288 | 10.64044 | 85820.904 | 97.18 |
| ^3B2u | 2 | 0.6410913 | 17.44498 | 140703.271 | 98.90 |
| ^3B2u | 3 | 0.7415890 | 20.17966 | 162759.964 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7708529 | 20.97597 | 169182.649 | 90.10 |
| ^1B1g | 2 | 0.7771887 | 21.14838 | 170573.206 | 91.11 |
| ^1B1g | 3 | 1.0976062 | 29.86738 | 240896.707 | 15.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7638605 | 20.78570 | 167648.005 | 97.73 |
| ^3B1g | 2 | 0.7769825 | 21.14277 | 170527.940 | 97.25 |
| ^3B1g | 3 | 1.0989884 | 29.90499 | 241200.065 | 41.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2849069 | 7.75271 | 62529.842 | 97.37 |
| ^1B1u | 2 | 0.4275231 | 11.63350 | 93830.476 | 96.80 |
| ^1B1u | 3 | 0.6044717 | 16.44851 | 132666.197 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1750630 | 4.76371 | 38421.888 | 99.42 |
| ^3B1u | 2 | 0.2189067 | 5.95675 | 48044.458 | 99.38 |
| ^3B1u | 3 | 0.5063716 | 13.77907 | 111135.723 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2516342 | 6.84731 | 55227.312 | 94.36 |
| ^1B2g | 2 | 0.5847065 | 15.91067 | 128328.249 | 97.28 |
| ^1B2g | 3 | 0.7844526 | 21.34604 | 172167.444 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2133880 | 5.80658 | 46833.254 | 98.49 |
| ^3B2g | 2 | 0.5376115 | 14.62915 | 117992.086 | 99.30 |
| ^3B2g | 3 | 0.7685963 | 20.91457 | 168687.384 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2516342 | 6.84731 | 55227.312 | 94.36 |
| ^1B3g | 2 | 0.5847065 | 15.91067 | 128328.249 | 97.28 |
| ^1B3g | 3 | 0.7844526 | 21.34604 | 172167.444 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2133880 | 5.80658 | 46833.254 | 98.49 |
| ^3B3g | 2 | 0.5376115 | 14.62915 | 117992.086 | 99.30 |
| ^3B3g | 3 | 0.7685963 | 20.91457 | 168687.384 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2589515 | 7.04643 | 56833.294 | 97.82 |
| ^1Au | 2 | 0.2849070 | 7.75271 | 62529.866 | 97.37 |
| ^1Au | 3 | 0.9004769 | 24.50322 | 197631.845 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2189063 | 5.95674 | 48044.385 | 99.38 |
| ^3Au | 2 | 0.2564191 | 6.97752 | 56277.491 | 99.19 |
| ^3Au | 3 | 0.8937777 | 24.32093 | 196161.524 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6663805524
2 ^1Ag -108.5690986610
3 ^1Ag -108.5330739834
1 ^3Ag -108.6980008590
2 ^3Ag -108.6115567021
3 ^3Ag -108.5499732082
1 ^1B3u -108.8317810597
2 ^1B3u -108.6379345587
3 ^1B3u -108.5528235868
1 ^3B3u -108.9128976683
2 ^3B3u -108.6628352029
3 ^3B3u -108.5623375141
1 ^1B2u -108.8317810597
2 ^1B2u -108.6379345587
3 ^1B2u -108.5528235868
1 ^3B2u -108.9128976683
2 ^3B2u -108.6628352029
3 ^3B2u -108.5623375141
1 ^1B1g -108.5330736056
2 ^1B1g -108.5267377634
3 ^1B1g -108.2063203106
1 ^3B1g -108.5400659602
2 ^3B1g -108.5269440066
3 ^3B1g -108.2049381104
1 ^1B1u -109.0190195530
2 ^1B1u -108.8764033716
3 ^1B1u -108.6994548028
1 ^3B1u -109.1288634784
2 ^3B1u -109.0850198221
3 ^3B1u -108.7975548619
1 ^1B2g -109.0522923277
2 ^1B2g -108.7192199507
3 ^1B2g -108.5194738802
1 ^3B2g -109.0905384742
2 ^3B2g -108.7663149765
3 ^3B2g -108.5353301982
1 ^1B3g -109.0522923277
2 ^1B3g -108.7192199507
3 ^1B3g -108.5194738802
1 ^3B3g -109.0905384742
2 ^3B3g -108.7663149765
3 ^3B3g -108.5353301982
1 ^1Au -109.0449749362
2 ^1Au -109.0190194443
3 ^1Au -108.4034495312
1 ^3Au -109.0850201527
2 ^3Au -109.0475073617
3 ^3Au -108.4101488037
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.3039264806
Total CCSD energy: -109.2406427453
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4299244 | 11.69884 | 94357.487 | 1.20 |
| ^1Ag | 2 | 0.5709506 | 15.53636 | 125309.178 | 5.01 |
| ^1Ag | 3 | 0.5752530 | 15.65343 | 126253.432 | 11.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6148700 | 16.73146 | 134948.359 | 98.31 |
| ^3Ag | 2 | 0.6215196 | 16.91241 | 136407.785 | 31.14 |
| ^3Ag | 3 | 0.6886365 | 18.73875 | 151138.232 | 93.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4365200 | 11.87831 | 95805.062 | 61.74 |
| ^1B3u | 2 | 0.5781870 | 15.73327 | 126897.387 | 30.66 |
| ^1B3u | 3 | 0.6170619 | 16.79111 | 135429.428 | 17.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3804062 | 10.35138 | 83489.501 | 96.30 |
| ^3B3u | 2 | 0.4834779 | 13.15610 | 106111.131 | 3.68 |
| ^3B3u | 3 | 0.5449497 | 14.82884 | 119602.632 | 11.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4365200 | 11.87831 | 95805.062 | 61.74 |
| ^1B2u | 2 | 0.5781870 | 15.73327 | 126897.387 | 30.66 |
| ^1B2u | 3 | 0.6170619 | 16.79111 | 135429.428 | 17.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3804062 | 10.35138 | 83489.501 | 96.30 |
| ^3B2u | 2 | 0.4834779 | 13.15610 | 106111.131 | 3.68 |
| ^3B2u | 3 | 0.5449497 | 14.82884 | 119602.632 | 11.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4916401 | 13.37821 | 107902.521 | 0.02 |
| ^1B1g | 2 | 0.5709503 | 15.53635 | 125309.107 | 2.67 |
| ^1B1g | 3 | 0.5752531 | 15.65343 | 126253.460 | 6.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4283389 | 11.65569 | 94009.519 | 0.36 |
| ^3B1g | 2 | 0.4872938 | 13.25994 | 106948.633 | 1.48 |
| ^3B1g | 3 | 0.5894121 | 16.03872 | 129360.998 | 15.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2441233 | 6.64293 | 53578.870 | 95.82 |
| ^1B1u | 2 | 0.4163795 | 11.33026 | 91384.743 | 96.13 |
| ^1B1u | 3 | 0.6214258 | 16.90986 | 136387.193 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1207544 | 3.28590 | 26502.537 | 99.41 |
| ^3B1u | 2 | 0.1765217 | 4.80340 | 38742.029 | 99.34 |
| ^3B1u | 3 | 0.4920856 | 13.39033 | 108000.303 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2389246 | 6.50147 | 52437.885 | 94.30 |
| ^1B2g | 2 | 0.5455088 | 14.84405 | 119725.352 | 95.23 |
| ^1B2g | 3 | 0.7022287 | 19.10861 | 154121.375 | 49.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1945297 | 5.29342 | 42694.341 | 98.72 |
| ^3B2g | 2 | 0.4979172 | 13.54902 | 109280.194 | 98.98 |
| ^3B2g | 3 | 0.6923234 | 18.83908 | 151947.413 | 56.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2389246 | 6.50147 | 52437.885 | 94.30 |
| ^1B3g | 2 | 0.5455088 | 14.84405 | 119725.352 | 95.23 |
| ^1B3g | 3 | 0.7022287 | 19.10861 | 154121.375 | 49.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1945297 | 5.29342 | 42694.341 | 98.72 |
| ^3B3g | 2 | 0.4979172 | 13.54902 | 109280.194 | 98.98 |
| ^3B3g | 3 | 0.6923234 | 18.83908 | 151947.413 | 56.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2233031 | 6.07639 | 49009.369 | 97.13 |
| ^1Au | 2 | 0.2441233 | 6.64293 | 53578.879 | 95.82 |
| ^1Au | 3 | 0.8591147 | 23.37770 | 188553.890 | 83.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1765214 | 4.80339 | 38741.978 | 99.34 |
| ^3Au | 2 | 0.2129192 | 5.79383 | 46730.364 | 98.93 |
| ^3Au | 3 | 0.7622624 | 20.74221 | 167297.248 | 3.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8107183951
2 ^1Ag -108.6696921140
3 ^1Ag -108.6653897772
1 ^3Ag -108.6257727720
2 ^3Ag -108.6191231391
3 ^3Ag -108.5520062865
1 ^1B3u -108.8041227585
2 ^1B3u -108.6624557023
3 ^1B3u -108.6235808643
1 ^3B3u -108.8602365849
2 ^3B3u -108.7571648561
3 ^3B3u -108.6956930515
1 ^1B2u -108.8041227585
2 ^1B2u -108.6624557023
3 ^1B2u -108.6235808643
1 ^3B2u -108.8602365849
2 ^3B2u -108.7571648561
3 ^3B2u -108.6956930515
1 ^1B1g -108.7490026819
2 ^1B1g -108.6696924363
3 ^1B1g -108.6653896493
1 ^3B1g -108.8123038552
2 ^3B1g -108.7533489125
3 ^3B1g -108.6512306630
1 ^1B1u -108.9965194506
2 ^1B1u -108.8242632131
3 ^1B1u -108.6192169636
1 ^3B1u -109.1198882987
2 ^3B1u -109.0641210727
3 ^3B1u -108.7485571537
1 ^1B2g -109.0017181590
2 ^1B2g -108.6951338998
3 ^1B2g -108.5384140854
1 ^3B2g -109.0461130131
2 ^3B2g -108.7427255384
3 ^3B2g -108.5483193852
1 ^1B3g -109.0017181590
2 ^1B3g -108.6951338998
3 ^1B3g -108.5384140854
1 ^3B3g -109.0461130131
2 ^3B3g -108.7427255384
3 ^3B3g -108.5483193852
1 ^1Au -109.0173396259
2 ^1Au -108.9965194088
3 ^1Au -108.3815280008
1 ^3Au -109.0641213019
2 ^3Au -109.0277235370
3 ^3Au -108.4783803876
Total SCF energy: -108.8071491021
Total RSTAR energy: -109.2406427453
Total CC3 energy: -109.2758134045
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3547883 | 9.65428 | 77867.034 | 0.81 |
| ^1Ag | 2 | 0.4831884 | 13.14822 | 106047.585 | 0.18 |
| ^1Ag | 3 | 0.4996990 | 13.59750 | 109671.259 | 4.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5269413 | 14.33880 | 115650.245 | 5.21 |
| ^3Ag | 2 | 0.6037435 | 16.42870 | 132506.381 | 97.74 |
| ^3Ag | 3 | 0.6546879 | 17.81496 | 143687.389 | 69.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3871471 | 10.53481 | 84968.964 | 30.90 |
| ^1B3u | 2 | 0.5022113 | 13.66587 | 110222.647 | 28.30 |
| ^1B3u | 3 | 0.5293305 | 14.40382 | 116174.619 | 36.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3670403 | 9.98768 | 80556.037 | 86.28 |
| ^3B3u | 2 | 0.3899572 | 10.61128 | 85585.719 | 10.67 |
| ^3B3u | 3 | 0.4444950 | 12.09532 | 97555.368 | 46.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3871471 | 10.53481 | 84968.964 | 30.90 |
| ^1B2u | 2 | 0.5022113 | 13.66587 | 110222.647 | 28.30 |
| ^1B2u | 3 | 0.5293305 | 14.40382 | 116174.619 | 36.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3670403 | 9.98768 | 80556.037 | 86.28 |
| ^3B2u | 2 | 0.3899572 | 10.61128 | 85585.719 | 10.67 |
| ^3B2u | 3 | 0.4444950 | 12.09532 | 97555.368 | 46.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4227506 | 11.50363 | 92783.035 | 0.02 |
| ^1B1g | 2 | 0.4831870 | 13.14819 | 106047.296 | 0.09 |
| ^1B1g | 3 | 0.4996951 | 13.59740 | 109670.400 | 2.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3568895 | 9.71146 | 78328.194 | 0.28 |
| ^3B1g | 2 | 0.4085699 | 11.11775 | 89670.731 | 0.86 |
| ^3B1g | 3 | 0.4879930 | 13.27896 | 107102.078 | 1.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2329719 | 6.33949 | 51131.424 | 95.85 |
| ^1B1u | 2 | 0.3634901 | 9.89107 | 79776.858 | 96.32 |
| ^1B1u | 3 | 0.5928880 | 16.13330 | 130123.872 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1241707 | 3.37886 | 27252.311 | 99.36 |
| ^3B1u | 2 | 0.1738388 | 4.73039 | 38153.206 | 99.32 |
| ^3B1u | 3 | 0.4855588 | 13.21273 | 106567.831 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2340416 | 6.36860 | 51366.200 | 93.22 |
| ^1B2g | 2 | 0.5286140 | 14.38432 | 116017.360 | 93.15 |
| ^1B2g | 3 | 0.6333181 | 17.23346 | 138997.253 | 33.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1911905 | 5.20256 | 41961.463 | 98.53 |
| ^3B2g | 2 | 0.4863248 | 13.23357 | 106735.946 | 98.65 |
| ^3B2g | 3 | 0.6009492 | 16.35266 | 131893.094 | 15.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2340416 | 6.36860 | 51366.200 | 93.22 |
| ^1B3g | 2 | 0.5286140 | 14.38432 | 116017.360 | 93.15 |
| ^1B3g | 3 | 0.6333181 | 17.23346 | 138997.253 | 33.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1911905 | 5.20256 | 41961.463 | 98.53 |
| ^3B3g | 2 | 0.4863248 | 13.23357 | 106735.946 | 98.65 |
| ^3B3g | 3 | 0.6009492 | 16.35266 | 131893.094 | 15.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2142595 | 5.83030 | 47024.519 | 97.32 |
| ^1Au | 2 | 0.2329722 | 6.33950 | 51131.495 | 95.85 |
| ^1Au | 3 | 0.8254838 | 22.46256 | 181172.749 | 17.37 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1738379 | 4.73037 | 38153.013 | 99.32 |
| ^3Au | 2 | 0.2041816 | 5.55606 | 44812.687 | 98.84 |
| ^3Au | 3 | 0.6555175 | 17.83754 | 143869.468 | 1.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9210250875
2 ^1Ag -108.7926250502
3 ^1Ag -108.7761143781
1 ^3Ag -108.7488721096
2 ^3Ag -108.6720699024
3 ^3Ag -108.6211254804
1 ^1B3u -108.8886663169
2 ^1B3u -108.7736020696
3 ^1B3u -108.7464828857
1 ^3B3u -108.9087730895
2 ^3B3u -108.8858561745
3 ^3B3u -108.8313184389
1 ^1B2u -108.8886663169
2 ^1B2u -108.7736020696
3 ^1B2u -108.7464828857
1 ^3B2u -108.9087730895
2 ^3B2u -108.8858561745
3 ^3B2u -108.8313184389
1 ^1B1g -108.8530627875
2 ^1B1g -108.7926263687
3 ^1B1g -108.7761182882
1 ^3B1g -108.9189238899
2 ^3B1g -108.8672434857
3 ^3B1g -108.7878204285
1 ^1B1u -109.0428414934
2 ^1B1u -108.9123232896
3 ^1B1u -108.6829254127
1 ^3B1u -109.1516427364
2 ^3B1u -109.1019746037
3 ^3B1u -108.7902546351
1 ^1B2g -109.0417717723
2 ^1B2g -108.7471994107
3 ^1B2g -108.6424953162
1 ^3B2g -109.0846229094
2 ^3B2g -108.7894886484
3 ^3B2g -108.6748642431
1 ^1B3g -109.0417717723
2 ^1B3g -108.7471994107
3 ^1B3g -108.6424953162
1 ^3B3g -109.0846229094
2 ^3B3g -108.7894886484
3 ^3B3g -108.6748642431
1 ^1Au -109.0615539309
2 ^1Au -109.0428411682
3 ^1Au -108.4503296151
1 ^3Au -109.1019754833
2 ^3Au -109.0716317785
3 ^3Au -108.6202958686
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8575.759 1848.438
Date and time (Linux) : Wed Oct 9 10:01:41 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 22 minutes 56 seconds
Total wall time used in DALTON: 30 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 10:01:41 2019
Host name : nazare078.cluster
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