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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-31.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 09:34:19 2019
Host name : nazare087.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.55000000 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 1.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.841655 0.000000 1.000000 0.000000
IC 18.841655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26822.43 MHz ( 0.894700 cm-1)
@ Nuclear repulsion energy : 15.806451612903 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-15.669499 -1.164834 -0.542920
Huckel EHT eigenvalues for symmetry : 2
-0.574318
Huckel EHT eigenvalues for symmetry : 3
-0.574318
Huckel EHT eigenvalues for symmetry : 5
-15.670398 -0.873800 -0.356148
Huckel EHT eigenvalues for symmetry : 6
-0.443082
Huckel EHT eigenvalues for symmetry : 7
-0.443082
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:34:20 2019
Host name : nazare087.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 -108.478560027 1.51D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010584
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.587197319 2.51D-01 -1.09D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012218
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.590969435 6.23D-02 -3.77D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012139
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.591388033 1.24D-02 -4.19D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011638
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.591406711 2.46D-03 -1.87D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011671
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.591407347 5.07D-04 -6.35D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011636
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.591407373 5.78D-05 -2.63D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011639
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.591407373 7.67D-06 -4.14D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011639
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.591407373 6.24D-07 -7.05D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.591407373264 6.24D-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 -15.80447175 -1.18271451 -0.55326846 0.38518510 0.60570989
1.11364015 1.56075526 1.79995089 2.70130322 3.79816121
3.97608440 4.71630811 5.28152789 5.91281938 8.09470488
11.60743962
2 B3u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970
4.14052673 4.84002636 5.45635493
3 B2u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970
4.14052673 4.84002636 5.45635493
4 B1g 1.11364015 3.97608440 4.71630811
5 B1u -15.80391512 -0.92095767 0.18337846 0.49314530 0.77991941
1.34324418 1.89352991 1.93096684 3.66165726 4.38725000
4.84378193 4.96039916 5.72312331 7.95143440 8.72632662
11.77021250
6 B2g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859
4.69517178 5.33740166 5.73929529
7 B3g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859
4.69517178 5.33740166 5.73929529
8 Au 1.34324418 4.38725000 4.84378193
E(LUMO) : -0.03052284 au (symmetry 7)
- E(HOMO) : -0.45995448 au (symmetry 3)
------------------------------------------
gap : 0.42943164 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.162 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.591407373264
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.397858986168
@ Final gradient norm: 0.000000623841
Date and time (Linux) : Wed Oct 9 09:34:20 2019
Host name : nazare087.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 0.7048 -0.0046 0.0023 0.0213 -0.0216 -0.0000 0.0403
2 N :s -0.0098 0.6583 0.1888 -0.2405 -0.0677 -0.0000 0.1400
3 N :s 0.0025 0.0067 -0.0013 -0.5759 -0.0843 0.0000 -0.3315
4 N :s 0.0005 -0.0648 0.0991 2.3165 0.1187 -0.0000 0.8417
5 N :pz -0.0029 -0.1130 0.6522 -0.0794 -0.0117 -0.0000 0.0371
6 N :pz 0.0021 -0.0083 -0.0048 -0.0733 1.1744 0.0000 0.7008
7 N :pz 0.0007 0.0184 -0.0201 0.1213 -1.0307 -0.0000 -0.5241
8 N :dxx 0.0008 -0.0006 0.0019 -0.0636 -0.0031 0.0080 -0.0428
9 N :dyy 0.0008 -0.0006 0.0019 -0.0636 -0.0031 -0.0080 -0.0428
10 N :dzz 0.0008 0.0038 -0.0053 -0.0631 -0.0124 0.0000 -0.0210
11 N :dxx 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 -0.3397 -0.4805
12 N :dyy 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 0.3397 -0.4805
13 N :dzz 0.0015 0.0108 -0.0208 -0.4283 -0.1136 0.0000 0.1557
14 N :fxxz 0.0000 0.0010 -0.0003 0.0053 -0.0753 0.0071 -0.0504
15 N :fyyz 0.0000 0.0010 -0.0003 0.0053 -0.0753 -0.0071 -0.0504
16 N :fzzz -0.0001 -0.0007 0.0012 0.0038 -0.0803 -0.0000 -0.0357
Orbital 8 9 10 11 12 13
1 N :s 0.5619 -0.0313 0.2471 0.0000 -0.0000 -0.0529
2 N :s 2.7782 -0.0327 0.7286 0.0000 -0.0000 -0.0878
3 N :s -0.9100 -0.0235 -0.3064 -0.0000 -0.0000 0.1950
4 N :s 0.8849 0.0510 -0.2001 -0.0000 0.0000 -0.1989
5 N :pz 0.0866 -3.1911 -0.1642 -0.0000 0.0000 0.6487
6 N :pz -0.3350 4.7546 1.2071 0.0000 0.0000 -3.0677
7 N :pz 0.0271 0.2639 -0.1414 -0.0000 0.0000 0.3245
8 N :dxx -0.1288 0.0049 -0.1287 -0.0271 -0.4100 -0.1996
9 N :dyy -0.1288 0.0049 -0.1287 0.0271 0.4100 -0.1996
10 N :dzz -0.1345 0.0042 0.1081 0.0000 0.0000 0.4205
11 N :dxx -0.7654 -0.0841 -0.0155 -0.0135 0.1945 0.2282
12 N :dyy -0.7654 -0.0841 -0.0155 0.0135 -0.1945 0.2282
13 N :dzz -0.7823 0.0543 -0.1566 -0.0000 -0.0000 -0.2052
14 N :fxxz 0.0339 -0.2957 0.0544 -0.3442 0.0320 0.3619
15 N :fyyz 0.0339 -0.2957 0.0544 0.3442 -0.0320 0.3619
16 N :fzzz 0.0109 -0.3347 -0.3188 -0.0000 -0.0000 0.4181
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6187 -0.1685 0.1926 -3.0921 0.3760 -0.0000 0.1259
2 N :px -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076
3 N :px 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162
4 N :dxz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263
5 N :dxz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804
6 N :fxxx 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383
7 N :fxyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383
8 N :fxzz 0.0047 0.0752 0.0011 -0.3079 0.4743 -0.0000 0.0689
Orbital 8
1 N :px -0.8547
2 N :px 4.8612
3 N :px -0.2461
4 N :dxz 0.0441
5 N :dxz 0.0161
6 N :fxxx -0.6892
7 N :fxyy -0.6892
8 N :fxzz -0.7009
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6187 -0.1685 0.1926 -3.0921 0.3760 0.0000 0.1259
2 N :py -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076
3 N :py 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162
4 N :dyz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263
5 N :dyz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804
6 N :fxxy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383
7 N :fyyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383
8 N :fyzz 0.0047 0.0752 0.0011 -0.3079 0.4743 0.0000 0.0689
Orbital 8
1 N :py -0.8547
2 N :py 4.8612
3 N :py -0.2461
4 N :dyz 0.0441
5 N :dyz 0.0161
6 N :fxxy -0.6892
7 N :fyyy -0.6892
8 N :fyzz -0.7009
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0160 0.0541 0.8201
2 N :dxy 0.6794 0.0269 -0.3891
3 N :fxyz -0.0142 0.6884 -0.0640
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7046 0.0001 0.0140 0.0338 -0.1682 0.0000 0.4961
2 N :s -0.0110 0.7227 -0.2887 -0.0169 -0.7907 0.0000 2.4653
3 N :s 0.0030 0.0154 -0.0537 -0.4704 -0.6728 0.0000 -1.1155
4 N :s -0.0011 -0.0240 -0.3964 1.8239 6.3068 -0.0000 2.7604
5 N :pz -0.0040 0.1739 0.7022 -0.4262 0.1704 -0.0000 0.4657
6 N :pz 0.0048 -0.0124 -0.1205 -0.3333 0.5865 0.0000 -0.3305
7 N :pz 0.0021 -0.0164 0.6152 0.7393 -2.8445 0.0000 -0.6275
8 N :dxx 0.0008 0.0021 -0.0111 -0.0551 -0.0496 0.0047 -0.1485
9 N :dyy 0.0008 0.0021 -0.0111 -0.0551 -0.0496 -0.0047 -0.1485
10 N :dzz 0.0010 -0.0003 0.0017 -0.0446 -0.0775 0.0000 -0.1310
11 N :dxx 0.0018 0.0047 -0.0309 -0.3148 -0.5720 -0.3759 -0.9759
12 N :dyy 0.0018 0.0047 -0.0309 -0.3148 -0.5720 0.3759 -0.9759
13 N :dzz 0.0009 0.0015 -0.0372 -0.4623 -0.4670 -0.0000 -1.0247
14 N :fxxz -0.0003 0.0006 0.0083 0.0170 -0.0301 -0.0057 0.0223
15 N :fyyz -0.0003 0.0006 0.0083 0.0170 -0.0301 0.0057 0.0223
16 N :fzzz -0.0001 0.0007 0.0088 0.0297 -0.0367 -0.0000 0.0412
Orbital 8 9 10 11 12
1 N :s -0.1523 -0.0238 0.0000 -0.0000 -0.0583
2 N :s -0.4744 -0.2403 0.0000 -0.0000 -0.2540
3 N :s -0.3043 0.1262 -0.0000 0.0000 0.3024
4 N :s 4.5062 -0.2744 -0.0000 -0.0000 -2.1207
5 N :pz -0.8070 2.6664 0.0000 0.0000 0.0524
6 N :pz 0.6481 -4.1436 -0.0000 -0.0000 -0.4017
7 N :pz -2.1219 -0.6909 0.0000 0.0000 1.1159
8 N :dxx -0.0133 -0.0043 -0.1057 -0.4048 -0.2025
9 N :dyy -0.0133 -0.0043 0.1057 0.4048 -0.2025
10 N :dzz -0.0459 0.0349 -0.0000 0.0000 0.5383
11 N :dxx -0.5985 0.0986 0.0288 0.2329 0.4119
12 N :dyy -0.5985 0.0986 -0.0288 -0.2329 0.4119
13 N :dzz 0.5560 0.6163 0.0000 0.0000 -0.2842
14 N :fxxz -0.0422 0.0811 0.3485 -0.1039 0.1057
15 N :fyyz -0.0422 0.0811 -0.3485 0.1039 0.1057
16 N :fzzz -0.0576 0.2912 -0.0000 0.0000 0.0653
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495
2 N :px -0.0861 -1.1080 0.3938 4.9277 0.0000 0.0120 1.4239
3 N :px 0.1794 1.3199 -0.4417 0.2136 0.0000 -0.0092 -0.4206
4 N :dxz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770
5 N :dxz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565
6 N :fxxx 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454
7 N :fxyy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454
8 N :fxzz 0.0046 0.0774 -0.0092 -0.3654 -0.0000 0.3295 -0.5946
Orbital 8
1 N :px -1.3723
2 N :px 5.6094
3 N :px -0.2201
4 N :dxz 0.1797
5 N :dxz -0.3405
6 N :fxxx -0.7755
7 N :fxyy -0.7755
8 N :fxzz -0.4948
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495
2 N :py -0.0861 -1.1080 0.3938 4.9277 -0.0000 0.0120 1.4239
3 N :py 0.1794 1.3199 -0.4417 0.2136 -0.0000 -0.0092 -0.4206
4 N :dyz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770
5 N :dyz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565
6 N :fxxy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454
7 N :fyyy 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454
8 N :fyzz 0.0046 0.0774 -0.0092 -0.3654 0.0000 0.3295 -0.5946
Orbital 8
1 N :py -1.3723
2 N :py 5.6094
3 N :py -0.2201
4 N :dyz 0.1797
5 N :dyz -0.3405
6 N :fxxy -0.7755
7 N :fyyy -0.7755
8 N :fyzz -0.4948
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0093 -0.2114 0.8096
2 N :dxy 0.7518 0.0577 -0.4659
3 N :fxyz 0.0115 0.6970 0.2078
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 09:34:20 2019
Host name : nazare087.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 -15.8045
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8039
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 : -109.2112199819968481
Iter. 1: Coupled cluster CC2 energy : -109.2077979798633436
Iter. 2: Coupled cluster CC2 energy : -109.2489282486838249
Iter. 3: Coupled cluster CC2 energy : -109.2631056857524641
Iter. 4: Coupled cluster CC2 energy : -109.2636201785127241
Iter. 5: Coupled cluster CC2 energy : -109.2637710099624684
Iter. 6: Coupled cluster CC2 energy : -109.2637585152741337
Iter. 7: Coupled cluster CC2 energy : -109.2637689441264968
Iter. 8: Coupled cluster CC2 energy : -109.2637722738588337
Iter. 9: Coupled cluster CC2 energy : -109.2637708892081747
Iter. 10: Coupled cluster CC2 energy : -109.2637712664293588
Iter. 11: Coupled cluster CC2 energy : -109.2637711076453684
Iter. 12: Coupled cluster CC2 energy : -109.2637711119811854
CC2 energy converged to within 0.10D-07 is -109.263771111981
Final 2-norm of the CC vector function: 1.77624338D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total MP2 energy: -109.2112199820
Total CC2 energy: -109.2637711120
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
2 6.99102177D-01 8.18391786D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.99102177D-01-8.18391786D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.62187373
2 0.69910218
3 0.69910218
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00818392
3 -0.00818392
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055609540 16.4781517810
2 0.6272203884 17.0675349720
3 0.6922861299 18.8380638644
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.658210158011229
@@ 1 2 -108.636550723622193
@@ 1 3 -108.571484982062415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4542 %
Double Excitation Contribution : 17.5458 %
||T1||/||T2|| : 2.1678
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 | | -0.889747 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.086385 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.114073 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.122788 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.197479 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.122792 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.197478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.181609
Printed all double excitations greater than 0.083775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5575 %
Double Excitation Contribution : 9.4425 %
||T1||/||T2|| : 3.0968
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 | | -0.919136 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.069944 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.084750 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.084749 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.075068 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.082269 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.113434 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.113432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.190323
Printed all double excitations greater than 0.061457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8606 %
Double Excitation Contribution : 42.1394 %
||T1||/||T2|| : 1.1718
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 | | 0.236681 |
| 2 2 | 1 1 | 27 | | 0.470071 |
| 3 3 | 1 1 | 34 | | 0.470068 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.270299 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.460641 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.270297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.152132
Printed all double excitations greater than 0.129830
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5533607769 15.0577127083
2 0.6116640599 16.6442257410
3 0.7060669268 19.2130584231
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.710410335032236
@@ 1 2 -108.652107052094038
@@ 1 3 -108.557704185181507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0759 %
Double Excitation Contribution (+/-): 1.6225 % / 3.3015 %
||T1||/||T2|| : 4.3941
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 | | -0.275192 |
| 5 5 | 1 1 | 41 | | 0.916430 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.060580 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.068130 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.087171 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.060580 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.068130 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.087171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8722 %
Double Excitation Contribution (+/-): 1.2608 % / 1.8670 %
||T1||/||T2|| : 5.5652
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 | | 0.921465 |
| 5 5 | 1 1 | 41 | | 0.238412 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041137 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041137 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.043221 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.042105 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.043221 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.042105 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.041835 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.054250 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.054250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1569 %
Double Excitation Contribution (+/-): 9.4685 % / 1.3746 %
||T1||/||T2|| : 2.8675
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 | | -0.635819 |
| 3 3 | 1 1 | 34 | | -0.635819 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.289584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.188846
Printed all double excitations greater than 0.065858
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545385014 12.3686217995
2 0.6618390407 18.0095564221
3 0.7375448118 20.0696152452
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.809232610591096
@@ 2 2 -108.601932071265807
@@ 2 3 -108.526226300208052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1556 %
Double Excitation Contribution : 22.8444 %
||T1||/||T2|| : 1.8378
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 | | 0.854252 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.266012 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.220023 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.170494 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.126727 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.128250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.175677
Printed all double excitations greater than 0.095592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4268 %
Double Excitation Contribution : 5.5732 %
||T1||/||T2|| : 4.1162
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 | | 0.969831 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063048 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.096462 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | -0.063152 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.104148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0101 %
Double Excitation Contribution : 12.9899 %
||T1||/||T2|| : 2.5881
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 | | -0.878699 |
| 6 5 | 1 1 | 31 | | 0.280859 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.159806 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140701 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.117987 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.102059 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.083235 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.079309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.186558
Printed all double excitations greater than 0.072083
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3967206638 10.7953184064
2 0.6399071749 17.4127599949
3 0.7202672215 19.5994680974
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.867050448191492
@@ 2 2 -108.623863937081452
@@ 2 3 -108.543503890506202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8618 %
Double Excitation Contribution (+/-): 1.2921 % / 3.8461 %
||T1||/||T2|| : 4.2967
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 | | 0.961785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.080547 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.078547 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.099856 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.045416 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.059787 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.066787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2782 %
Double Excitation Contribution (+/-): 0.5483 % / 1.1735 %
||T1||/||T2|| : 7.5551
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 | | 0.978516 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.041522 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.045288 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | -0.028412 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | 0.029465 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.041532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4125 %
Double Excitation Contribution (+/-): 1.7612 % / 4.8263 %
||T1||/||T2|| : 3.7657
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 | | -0.920710 |
| 6 5 | 1 1 | 31 | | 0.202861 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.135595 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.097095 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.099352 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.058702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193300
Printed all double excitations greater than 0.051332
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545390373 12.3686363818
2 0.6618392474 18.0095620465
3 0.7375438422 20.0695888630
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.809232074701328
@@ 3 2 -108.601931864572023
@@ 3 3 -108.526227269738527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1556 %
Double Excitation Contribution : 22.8444 %
||T1||/||T2|| : 1.8378
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 | | 0.854252 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.220016 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.266017 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.128249 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.126729 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.170495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.175677
Printed all double excitations greater than 0.095592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4269 %
Double Excitation Contribution : 5.5731 %
||T1||/||T2|| : 4.1162
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 | | 0.969831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063049 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.096460 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.104145 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | -0.063153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0109 %
Double Excitation Contribution : 12.9891 %
||T1||/||T2|| : 2.5882
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 | | -0.878701 |
| 7 5 | 1 1 | 31 | | 0.280868 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140697 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.159799 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.102056 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.117985 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.079309 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.083234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.186559
Printed all double excitations greater than 0.072081
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3967204829 10.7953134832
2 0.6399074990 17.4127688150
3 0.7202657867 19.5994290544
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.867050629116875
@@ 3 2 -108.623863612950487
@@ 3 3 -108.543505325308587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8618 %
Double Excitation Contribution (+/-): 1.2920 % / 3.8462 %
||T1||/||T2|| : 4.2968
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 | | 0.961785 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099854 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.080546 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.066788 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.059795 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.045415 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.078540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2783 %
Double Excitation Contribution (+/-): 0.5483 % / 1.1735 %
||T1||/||T2|| : 7.5552
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 | | 0.978515 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.045285 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.041530 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.028411 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.029465 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.041519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4123 %
Double Excitation Contribution (+/-): 1.7609 % / 4.8268 %
||T1||/||T2|| : 3.7656
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 | | 0.920706 |
| 7 5 | 1 1 | 31 | | -0.202859 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099334 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.135621 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.058699 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.097079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193300
Printed all double excitations greater than 0.051333
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.7097765319 19.3140019131
2 0.7186355123 19.5550670322
3 0.8582925285 23.3553277566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.553994580066529
@@ 4 2 -108.545135599679014
@@ 4 3 -108.405478583516029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0835 %
Double Excitation Contribution : 44.9165 %
||T1||/||T2|| : 1.1074
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 | | -0.516570 |
| 3 2 | 1 1 | 7 | | -0.516576 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.336735 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.290520 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.336731 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.290517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.148437
Printed all double excitations greater than 0.134040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.1352 %
Double Excitation Contribution : 43.8648 %
||T1||/||T2|| : 1.1313
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 | | 0.521635 |
| 3 2 | 1 1 | 7 | | -0.521646 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.311151 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.311150 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.311143 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.311144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.149847
Printed all double excitations greater than 0.132461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0159 %
Double Excitation Contribution : 99.9841 %
||T1||/||T2|| : 0.0126
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 | | 0.008923 |
| 3 2 | 5 1 | 11 | | -0.008923 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.499965 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.499945 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.499969 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.499959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002524
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.7147635029 19.4497042961
2 0.7175886248 19.5265797755
3 0.8587238105 23.3670635381
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.549007609100968
@@ 4 2 -108.546182487131873
@@ 4 3 -108.405047301470120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6620 %
Double Excitation Contribution (+/-): 0.7575 % / 13.5805 %
||T1||/||T2|| : 2.4443
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 | | 0.645110 |
| 3 2 | 1 1 | 7 | | 0.645137 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.186068 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.156089 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.186059 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.156082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.185108
Printed all double excitations greater than 0.075731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8783 %
Double Excitation Contribution (+/-): 0.7571 % / 16.3646 %
||T1||/||T2|| : 2.2001
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 | | -0.633839 |
| 3 2 | 1 1 | 7 | | 0.633880 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.217709 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.157514 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.217697 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.157504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182075
Printed all double excitations greater than 0.082757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0196 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9804 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 15 | | 0.003609 |
| 2 3 | 5 1 | 18 | | 0.008189 |
| 3 2 | 2 1 | 8 | | 0.003611 |
| 3 2 | 5 1 | 11 | | 0.008189 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.456738 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.539831 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.456627 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.539691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002800
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
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 0.2804291869 7.6308663480
2 0.3479824194 9.4690833129
3 0.5001587428 13.6100117161
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.983341925094990
@@ 5 2 -108.915788692569535
@@ 5 3 -108.763612369189175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7874 %
Double Excitation Contribution : 3.2126 %
||T1||/||T2|| : 5.4889
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 | | -0.692043 |
| 7 3 | 1 1 | 37 | | 0.692043 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.044284 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.044284 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.047877 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7185 %
Double Excitation Contribution : 4.2815 %
||T1||/||T2|| : 4.7282
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 | | 0.649817 |
| 6 2 | 1 1 | 29 | | -0.504349 |
| 7 3 | 1 1 | 37 | | -0.504349 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.062466 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.068313 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.068313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1041 %
Double Excitation Contribution : 6.8959 %
||T1||/||T2|| : 3.6744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.222774 |
| 5 1 | 1 2 | 15 | | 0.826473 |
| 6 2 | 1 1 | 29 | | 0.277953 |
| 7 3 | 1 1 | 37 | | 0.277953 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.105562 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.055715 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.110287 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.110287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052520
*******************************************************************************
--------------------------
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 0.1574483586 4.2843877792
2 0.2061409006 5.6093792467
3 0.3488843099 9.4936250009
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.106322753378180
@@ 5 2 -109.057630211413525
@@ 5 3 -108.914886802102544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2803 %
Double Excitation Contribution (+/-): 0.2530 % / 0.4667 %
||T1||/||T2|| : 11.7453
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 | | 0.692191 |
| 7 3 | 1 1 | 37 | | 0.692191 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.018223 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.018223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2416 %
Double Excitation Contribution (+/-): 0.1913 % / 0.5671 %
||T1||/||T2|| : 11.4395
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 | | 0.697905 |
| 7 3 | 1 1 | 37 | | -0.697905 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.018374 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.018872 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.018374 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.018872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5072 %
Double Excitation Contribution (+/-): 0.4919 % / 1.0009 %
||T1||/||T2|| : 8.1233
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 | | 0.964443 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044286 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044286 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036519 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024436
*******************************************************************************
--------------------------
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 0.2419174283 6.5829080895
2 0.4297858700 11.6950684366
3 0.6701613416 18.2360177478
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.021853683645176
@@ 6 2 -108.833985241979192
@@ 6 3 -108.593609770422447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6115 %
Double Excitation Contribution : 6.3885 %
||T1||/||T2|| : 3.8279
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 | | 0.956741 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.087979 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128544 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.107199 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.050713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193506
Printed all double excitations greater than 0.050551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0954 %
Double Excitation Contribution : 2.9046 %
||T1||/||T2|| : 5.7817
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 | | 0.968306 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.035385 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038943 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | -0.037253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1126 %
Double Excitation Contribution : 19.8874 %
||T1||/||T2|| : 2.0071
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 | | -0.835733 |
| 6 1 | 1 2 | 9 | | 0.212475 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.106415 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.295462 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.207105 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.091188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.179011
Printed all double excitations greater than 0.089190
*******************************************************************************
--------------------------
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 0.2068889567 5.6297348905
2 0.3850597450 10.4780086656
3 0.6562001819 17.8561152689
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.056882155248047
@@ 6 2 -108.878711366959180
@@ 6 3 -108.607570930060035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2315 %
Double Excitation Contribution (+/-): 0.5515 % / 1.2170 %
||T1||/||T2|| : 7.4529
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 | | 0.977181 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.033346 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.030828 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041073 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052330 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029286 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1804 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6246 %
||T1||/||T2|| : 11.0003
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 | | 0.971015 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008636 |
| 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.003832 |
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004154 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008530 |
| 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003679 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004908 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.004638 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008530 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003909 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.006848 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.007159 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | -0.005805 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004949 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015918 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004249 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.007083 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004166 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.011981 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007639 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | 0.008118 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.006789 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012669 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004813 |
| 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004087 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | 0.009761 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.017207 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003773 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005035 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005261 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004034 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004059 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.008430 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.007639 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.013637 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.015763 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.008848 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.009842 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | 0.009805 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | 0.009838 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.004594 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | -0.004700 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | -0.004993 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005461 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007407 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.011249 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005121 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | -0.004687 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006530 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003689 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.007874 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.014191 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009020 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008278 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005565 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.005588 |
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.004447 |
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.003886 |
| 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | 0.003828 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.013194 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004473 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.012065 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.006954 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | -0.006652 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004898 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008871 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006355 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.004696 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 3129 | -0.003685 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006930 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008710 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005086 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004717 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005049 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005143 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005084 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003769 |
| 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003668 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | 0.004058 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004221 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006102 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004888 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005237 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004014 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005284 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (-) 3076 | 0.003999 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006793 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008005 |
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.003829 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011008 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008335 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004672 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004837 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005676 |
| 6 2 1 2 | 2 4 1 1 | 2 30 | (-) 3328 | 0.003728 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004699 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006264 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004968 |
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.004048 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006264 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004479 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004981 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005289 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005972 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007348 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005084 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003769 |
| 3 2 5 3 | 7 1 1 1 | 40 14 | (+) 4886 | 0.003782 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004085 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005359 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009890 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004902 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005208 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007897 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006368 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004559 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004147 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.006749 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9104 %
Double Excitation Contribution (+/-): 0.7473 % / 3.3423 %
||T1||/||T2|| : 4.8427
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 | | -0.940157 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.061774 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.060198 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.109431 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.058830 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040446
*******************************************************************************
--------------------------
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 0.2419174283 6.5829080895
2 0.4297858700 11.6950684366
3 0.6701613416 18.2360177478
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.021853683645176
@@ 7 2 -108.833985241979192
@@ 7 3 -108.593609770422447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6115 %
Double Excitation Contribution : 6.3885 %
||T1||/||T2|| : 3.8279
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 | | 0.956741 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.087979 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.107199 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.050713 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193506
Printed all double excitations greater than 0.050551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0954 %
Double Excitation Contribution : 2.9046 %
||T1||/||T2|| : 5.7817
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 | | 0.968306 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.035385 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | -0.037253 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1126 %
Double Excitation Contribution : 19.8874 %
||T1||/||T2|| : 2.0071
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 | | -0.835733 |
| 7 1 | 1 2 | 9 | | 0.212475 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.106415 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.207105 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.295462 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.091188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.179011
Printed all double excitations greater than 0.089190
*******************************************************************************
--------------------------
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 0.2068889567 5.6297348905
2 0.3850597450 10.4780086656
3 0.6562001819 17.8561152689
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.056882155248033
@@ 7 2 -108.878711366959180
@@ 7 3 -108.607570930060035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2315 %
Double Excitation Contribution (+/-): 0.5515 % / 1.2170 %
||T1||/||T2|| : 7.4529
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 | | 0.977181 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.033346 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.030828 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041167 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052330 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029286 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1804 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6246 %
||T1||/||T2|| : 11.0003
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 | | 0.971015 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008636 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008530 |
| 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003832 |
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004154 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008530 |
| 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003679 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004908 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004638 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003909 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006848 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.007159 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | -0.005805 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004949 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015918 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004249 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004166 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.007083 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.011981 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007639 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | 0.008118 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.006789 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012669 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004813 |
| 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004087 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.015763 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.009842 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | 0.009838 |
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.004594 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.006749 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.011249 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005121 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006530 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003689 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.007874 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.014191 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009020 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | 0.009761 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | -0.004687 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008278 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005261 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.017207 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003773 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005035 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004034 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.005588 |
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.004447 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | -0.004993 |
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.003886 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004059 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.007639 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005461 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007407 |
| 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | 0.003828 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004981 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005084 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003769 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005289 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.013194 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004473 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011008 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004717 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006264 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005049 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005143 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005084 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003769 |
| 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003668 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | 0.004058 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005086 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.012065 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.006954 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | -0.006652 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004221 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004672 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004898 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008871 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004837 |
| 7 2 1 2 | 5 3 1 1 | 5 29 | (-) 4211 | -0.003685 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005972 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006930 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005676 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008710 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006355 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.004696 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006102 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004888 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005237 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004014 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005284 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (-) 4158 | 0.003999 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007348 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008335 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008005 |
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.003829 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006264 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004968 |
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.004048 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006793 |
| 7 3 1 3 | 4 1 1 1 | 4 34 | (+) 4410 | -0.003782 |
| 7 3 1 3 | 3 1 2 1 | 11 34 | (-) 4417 | 0.003728 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004699 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004479 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003932 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.008848 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | -0.009805 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006368 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004085 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009890 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005565 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007897 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005359 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004902 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | 0.004700 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005208 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.008430 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004559 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.013637 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9104 %
Double Excitation Contribution (+/-): 0.7473 % / 3.3423 %
||T1||/||T2|| : 4.8427
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 | | -0.940157 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.061774 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.058830 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.109431 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.060198 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040446
*******************************************************************************
--------------------------
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 0.2495991522 6.7919384278
2 0.2804293317 7.6308702887
3 0.8741834097 23.7877406316
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.014171959824807
@@ 8 2 -108.983341780279176
@@ 8 3 -108.389587702271228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3562 %
Double Excitation Contribution : 2.6438 %
||T1||/||T2|| : 6.0683
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 | | -0.693101 |
| 7 2 | 1 1 | 7 | | 0.693106 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.039981 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.036656 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.036654 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.039983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7875 %
Double Excitation Contribution : 3.2125 %
||T1||/||T2|| : 5.4890
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 | | 0.692046 |
| 7 2 | 1 1 | 7 | | 0.692041 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.042206 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.042203 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.047875 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.047874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2798 %
Double Excitation Contribution : 9.7202 %
||T1||/||T2|| : 3.0476
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 | | 0.666997 |
| 7 2 | 2 1 | 8 | | 0.667088 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.101887 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.118779 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.118789 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.101872 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.064747 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.064752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.190031
Printed all double excitations greater than 0.062354
*******************************************************************************
--------------------------
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 0.2061396553 5.6093453605
2 0.2459806406 6.6934737190
3 0.8704676438 23.6866294976
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.057631456710084
@@ 8 2 -109.017790471402805
@@ 8 3 -108.393303468186701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2416 %
Double Excitation Contribution (+/-): 0.1913 % / 0.5671 %
||T1||/||T2|| : 11.4392
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 | | 0.697902 |
| 7 2 | 1 1 | 7 | | 0.697908 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.020167 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.020166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.2282 % / 0.7665 %
||T1||/||T2|| : 9.9767
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 | | 0.698825 |
| 7 2 | 1 1 | 7 | | -0.698824 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023316 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.023313 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023720 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3854 %
Double Excitation Contribution (+/-): 0.5430 % / 2.0716 %
||T1||/||T2|| : 6.1030
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 | | 0.690646 |
| 7 2 | 2 1 | 8 | | 0.690566 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.045496 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.054028 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.054032 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.045491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032339
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 : -109.2637711119811854
Iter. 1: Coupled cluster CCSD energy : -108.9271981859906617
Iter. 2: Coupled cluster CCSD energy : -109.0696939501809481
Iter. 3: Coupled cluster CCSD energy : -109.0758564243115245
Iter. 4: Coupled cluster CCSD energy : -109.0851699980246963
Iter. 5: Coupled cluster CCSD energy : -109.0890516904400442
Iter. 6: Coupled cluster CCSD energy : -109.0903333436159244
Iter. 7: Coupled cluster CCSD energy : -109.0907093074588943
Iter. 8: Coupled cluster CCSD energy : -109.0908467265517885
Iter. 9: Coupled cluster CCSD energy : -109.0908536409122291
Iter. 10: Coupled cluster CCSD energy : -109.0908456113993168
Iter. 11: Coupled cluster CCSD energy : -109.0908514424526885
Iter. 12: Coupled cluster CCSD energy : -109.0908486872147023
Iter. 13: Coupled cluster CCSD energy : -109.0908486204615571
Iter. 14: Coupled cluster CCSD energy : -109.0908483883723363
Iter. 15: Coupled cluster CCSD energy : -109.0908482665298749
Iter. 16: Coupled cluster CCSD energy : -109.0908481804805632
Iter. 17: Coupled cluster CCSD energy : -109.0908481486595605
Iter. 18: Coupled cluster CCSD energy : -109.0908481674539274
Iter. 19: Coupled cluster CCSD energy : -109.0908481508578518
Iter. 20: Coupled cluster CCSD energy : -109.0908481481946950
CCSD energy converged to within 0.10D-07 is -109.090848148195
Final 2-norm of the CC vector function: 1.02759777D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.2637711120
Total CCSD energy: -109.0908481482
+--------------------------------------------+
! 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 0.2562878974 6.9739484436
2 0.3191716451 8.6851022643
3 0.3897554205 10.6057844939
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.834560250828986
@@ 1 2 -108.771676503075312
@@ 1 3 -108.701092727739208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9393 %
Double Excitation Contribution : 99.0607 %
||T1||/||T2|| : 0.0974
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 | | -0.060472 |
| 2 2 | 2 1 | 28 | | 0.021807 |
| 3 3 | 1 1 | 34 | | -0.060473 |
| 3 3 | 2 1 | 35 | | 0.021807 |
| 5 5 | 1 1 | 41 | | 0.026034 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.397755 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.397754 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.743708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.019383
Printed all double excitations greater than 0.199059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0252 %
Double Excitation Contribution : 99.9748 %
||T1||/||T2|| : 0.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011230 |
| 3 3 | 5 1 | 38 | | -0.011230 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283497 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566996 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283499 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283498 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566996 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.003176
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6389 %
Double Excitation Contribution : 94.3611 %
||T1||/||T2|| : 0.2445
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 | | -0.157168 |
| 2 2 | 2 1 | 28 | | 0.054258 |
| 3 3 | 1 1 | 34 | | 0.157169 |
| 3 3 | 2 1 | 35 | | -0.054259 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.208666 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.208666 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.610803 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.610807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.047493
Printed all double excitations greater than 0.194279
--------------------------
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 0.4463116298 12.1447572346
2 0.4624811272 12.5847516414
3 0.5578806300 15.1807041651
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.644536518440432
@@ 1 2 -108.628367021018903
@@ 1 3 -108.532967518236759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9113 %
Double Excitation Contribution (+/-): 66.4037 % / 24.6850 %
||T1||/||T2|| : 0.3128
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 | | 0.084219 |
| 3 3 | 1 1 | 34 | | 0.084219 |
| 5 5 | 1 1 | 41 | | 0.261877 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234178 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.300793 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234178 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.300793 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.733791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.059704
Printed all double excitations greater than 0.190881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0515 %
Double Excitation Contribution (+/-): 2.6250 % / 86.3235 %
||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 | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.321709 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.631066 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.631066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.066488
Printed all double excitations greater than 0.188625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3134 %
Double Excitation Contribution (+/-): 0.8796 % / 4.8070 %
||T1||/||T2|| : 4.0725
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 | | -0.264941 |
| 5 5 | 1 1 | 41 | | 0.904742 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.064854 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.079351 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.064854 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.079351 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.073846 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.061666 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.065725 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.061666 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.065725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047693
*******************************************************************************
--------------------------
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 0.3545370409 9.6474436379
2 0.4035185852 10.9802992585
3 0.4520405522 12.3006491439
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.736311107247971
@@ 2 2 -108.687329562965900
@@ 2 3 -108.638807596013237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2249 %
Double Excitation Contribution : 79.7751 %
||T1||/||T2|| : 0.5035
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 | | 0.433562 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.670855 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.188617 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.509967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.089944
Printed all double excitations greater than 0.178634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0367 %
Double Excitation Contribution : 99.9633 %
||T1||/||T2|| : 0.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.009587 |
| 1 2 | 8 1 | 22 | | 0.006509 |
| 2 1 | 5 2 | 12 | | 0.009671 |
| 4 3 | 1 1 | 28 | | 0.009591 |
| 4 3 | 2 1 | 29 | | 0.006509 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.480563 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.480592 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.480585 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.480586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.003830
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9872 %
Double Excitation Contribution : 89.0128 %
||T1||/||T2|| : 0.3513
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 | | -0.320792 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.277443 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.779844 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.347948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.066294
Printed all double excitations greater than 0.188693
*******************************************************************************
--------------------------
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 0.3250894350 8.8461335182
2 0.3610897590 9.8257521665
3 0.4064697932 11.0606057114
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.765758713201706
@@ 2 2 -108.729758389191076
@@ 2 3 -108.684378355033886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9448 %
Double Excitation Contribution (+/-): 6.3522 % / 91.7030 %
||T1||/||T2|| : 0.1408
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 | | 0.123794 |
| 2 1 | 2 2 | 9 | | -0.041937 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624402 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.242032 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.027891
Printed all double excitations greater than 0.198046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0215 %
Double Excitation Contribution (+/-): 6.7939 % / 18.1846 %
||T1||/||T2|| : 1.7330
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 | | 0.854835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.171887 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.253807 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.314785 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.176078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.173230
Printed all double excitations greater than 0.099957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8451 %
Double Excitation Contribution (+/-): 14.1425 % / 14.0124 %
||T1||/||T2|| : 1.5974
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 | | 0.835877 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.367006 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.259743 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.121888 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.167730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.169523
Printed all double excitations greater than 0.106122
*******************************************************************************
--------------------------
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 0.3545369776 9.6474419147
2 0.4035186475 10.9803009535
3 0.4520407019 12.3006532192
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.736311170572236
@@ 3 2 -108.687329500677876
@@ 3 3 -108.638807446248052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2249 %
Double Excitation Contribution : 79.7751 %
||T1||/||T2|| : 0.5035
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 | | 0.433562 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.188616 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.670855 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.509968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.089944
Printed all double excitations greater than 0.178634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0367 %
Double Excitation Contribution : 99.9633 %
||T1||/||T2|| : 0.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.009589 |
| 1 3 | 8 1 | 25 | | -0.006509 |
| 3 1 | 5 2 | 12 | | 0.009671 |
| 4 2 | 1 1 | 15 | | 0.009590 |
| 4 2 | 2 1 | 16 | | 0.006509 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.480584 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.480575 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.480582 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.480582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.003830
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9869 %
Double Excitation Contribution : 89.0131 %
||T1||/||T2|| : 0.3513
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 | | -0.320787 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.277442 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.347948 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.779847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.066293
Printed all double excitations greater than 0.188693
*******************************************************************************
--------------------------
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 0.3250894352 8.8461335245
2 0.3610897590 9.8257521653
3 0.4064697944 11.0606057442
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.765758712969287
@@ 3 2 -108.729758389236423
@@ 3 3 -108.684378353830382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9448 %
Double Excitation Contribution (+/-): 6.3522 % / 91.7030 %
||T1||/||T2|| : 0.1408
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 | | -0.123794 |
| 3 1 | 2 2 | 9 | | 0.041937 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624409 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.242032 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.027891
Printed all double excitations greater than 0.198046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0215 %
Double Excitation Contribution (+/-): 6.7939 % / 18.1846 %
||T1||/||T2|| : 1.7330
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 | | 0.854835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.314784 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.171888 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.253807 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.176079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.173230
Printed all double excitations greater than 0.099957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8451 %
Double Excitation Contribution (+/-): 14.1425 % / 14.0124 %
||T1||/||T2|| : 1.5974
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 | | 0.835877 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.259759 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.367006 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.167714 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.121872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.169523
Printed all double excitations greater than 0.106122
*******************************************************************************
--------------------------
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 0.3191714844 8.6850978916
2 0.3897539049 10.6057432542
3 0.3969338878 10.8011205271
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.771676663769043
@@ 4 2 -108.701094243272365
@@ 4 3 -108.693914260385128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution : 99.9809 %
||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 | | 0.009770 |
| 3 2 | 5 1 | 11 | | -0.009770 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.493147 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.493147 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.493147 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.493147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002763
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1392 %
Double Excitation Contribution : 96.8608 %
||T1||/||T2|| : 0.1800
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 | | -0.117267 |
| 2 3 | 2 1 | 15 | | 0.040487 |
| 3 2 | 1 1 | 7 | | -0.117267 |
| 3 2 | 2 1 | 8 | | 0.040487 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.200254 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492374 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.419202 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492374 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.419202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.035436
Printed all double excitations greater than 0.196836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution : 99.9913 %
||T1||/||T2|| : 0.0093
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 | | -0.003195 |
| 2 3 | 5 1 | 18 | | -0.005273 |
| 3 2 | 1 1 | 7 | | -0.003195 |
| 3 2 | 5 1 | 11 | | -0.005273 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.449282 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.533380 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.449282 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.533380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
*******************************************************************************
--------------------------
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 0.2552859455 6.9466839471
2 0.3157834397 8.5929045045
3 0.4133826194 11.2487132826
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.835562202670090
@@ 4 2 -108.775064708508012
@@ 4 3 -108.677465528781013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1913 %
Double Excitation Contribution (+/-): 0.0667 % / 99.7420 %
||T1||/||T2|| : 0.0438
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 | | 0.027980 |
| 2 3 | 5 1 | 18 | | 0.009529 |
| 3 2 | 1 1 | 7 | | 0.027980 |
| 3 2 | 5 1 | 11 | | 0.009529 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.490154 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487053 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.490155 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.008747
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6706 %
Double Excitation Contribution (+/-): 0.1517 % / 99.1776 %
||T1||/||T2|| : 0.0822
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 | | -0.055614 |
| 3 2 | 1 1 | 7 | | 0.055614 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.494508 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.481495 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.494508 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.481495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.016378
Printed all double excitations greater than 0.199328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0455 %
Double Excitation Contribution (+/-): 9.2816 % / 83.6729 %
||T1||/||T2|| : 0.2753
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 | | 0.175020 |
| 2 3 | 2 1 | 15 | | -0.063388 |
| 3 2 | 1 1 | 7 | | -0.175020 |
| 3 2 | 2 1 | 8 | | 0.063388 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.275470 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.403054 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.193595 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.413616 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.403053 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.193598 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.413616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.053087
Printed all double excitations greater than 0.192826
*******************************************************************************
--------------------------
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 0.1864859821 5.0745417087
2 0.2885106489 7.8507741150
3 0.5711011687 15.5404533250
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.904362166092923
@@ 5 2 -108.802337499326498
@@ 5 3 -108.519746979467882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9032 %
Double Excitation Contribution : 5.0968 %
||T1||/||T2|| : 4.3151
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 | | -0.684042 |
| 7 3 | 1 1 | 37 | | 0.684042 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.046656 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.086572 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.086572 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.046656 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.062036 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.062036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1926 %
Double Excitation Contribution : 4.8074 %
||T1||/||T2|| : 4.4499
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 | | 0.689721 |
| 6 2 | 1 1 | 29 | | -0.470455 |
| 7 3 | 1 1 | 37 | | -0.470455 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.064976 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.044689 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.051964 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.051964 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.044689 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046907 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.046907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1757 %
Double Excitation Contribution : 7.8243 %
||T1||/||T2|| : 3.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.268705 |
| 5 1 | 1 2 | 15 | | 0.651018 |
| 5 1 | 2 2 | 16 | | 0.315838 |
| 6 2 | 1 1 | 29 | | 0.365252 |
| 7 3 | 1 1 | 37 | | 0.365252 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097675 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084474 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084474 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.087468 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.087468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055944
*******************************************************************************
--------------------------
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 0.0295469505 0.8040134223
2 0.1048683958 2.8536142084
3 0.2856162909 7.7720146292
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.061301197693624
@@ 5 2 -108.985979752437430
@@ 5 3 -108.805231857260551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4320 %
Double Excitation Contribution (+/-): 0.1601 % / 0.4079 %
||T1||/||T2|| : 13.2311
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 | | 0.692339 |
| 7 3 | 1 1 | 37 | | 0.692339 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005402 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005402 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008255 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006321 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006003 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003431 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008255 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006321 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006003 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003431 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005173 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003742 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003979 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003140 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005419 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004692 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004413 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003071 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003729 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006916 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003729 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003742 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004692 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004413 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003071 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003194 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003764 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003174 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009240 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005173 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007259 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003249 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008826 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003827 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006916 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003979 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005419 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003140 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004468 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004468 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003048 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003048 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008122 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003557 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004264 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004264 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005378 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011719 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005940 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004150 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011719 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004150 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003627 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003611 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003122 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003526 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003139 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006687 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004997 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003178 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003092 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006836 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004367 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004346 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012159 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012499 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003294 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012159 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003092 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007967 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004346 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004540 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003153 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008122 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011719 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003526 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003139 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004264 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005378 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004150 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003557 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011719 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005940 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004150 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003611 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003122 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003627 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004264 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003092 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012159 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006687 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006836 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004997 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003178 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003092 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007967 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004346 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012499 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012159 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004367 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004346 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003294 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004540 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003153 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009240 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007259 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003249 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008826 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003827 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003194 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003764 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.003015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3081 %
Double Excitation Contribution (+/-): 0.0860 % / 0.6059 %
||T1||/||T2|| : 11.9801
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 | | 0.697947 |
| 7 3 | 1 1 | 37 | | -0.697947 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.022127 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.022127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.1645 % / 0.8715 %
||T1||/||T2|| : 9.7735
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 | | 0.958791 |
| 5 1 | 2 2 | 16 | | -0.205489 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031229 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
*******************************************************************************
--------------------------
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 0.1852328375 5.0404419106
2 0.3384094518 9.2085896128
3 0.5743366183 15.6284943861
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.905615310655037
@@ 6 2 -108.752438696408078
@@ 6 3 -108.516511529905102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5604 %
Double Excitation Contribution : 5.4396 %
||T1||/||T2|| : 4.1694
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 | | 0.964305 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066939 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.115227 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.065186 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8894 %
Double Excitation Contribution : 4.1106 %
||T1||/||T2|| : 4.8299
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 | | 0.957847 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.043803 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.053608 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.051335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2034 %
Double Excitation Contribution : 45.7966 %
||T1||/||T2|| : 1.0879
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 | | -0.707966 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.494702 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182091 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.323916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.147246
Printed all double excitations greater than 0.135346
*******************************************************************************
--------------------------
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 0.1403985878 3.8204399151
2 0.2899608658 7.8902365252
3 0.5865532137 15.9609248563
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.950449560396891
@@ 6 2 -108.800887282393433
@@ 6 3 -108.504294934541662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.1523 % / 1.0160 %
||T1||/||T2|| : 9.1975
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 | | 0.980996 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027330 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038723 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0663 %
Double Excitation Contribution (+/-): 0.1123 % / 0.8214 %
||T1||/||T2|| : 10.3004
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 | | 0.966424 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021155 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.021538 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.019668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5969 %
Double Excitation Contribution (+/-): 0.3198 % / 13.0832 %
||T1||/||T2|| : 2.5418
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 | | -0.909594 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.104224 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.130848 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.263321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.186115
Printed all double excitations greater than 0.073220
*******************************************************************************
--------------------------
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 0.1852328375 5.0404419106
2 0.3384094518 9.2085896128
3 0.5743366183 15.6284943861
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.905615310655037
@@ 7 2 -108.752438696408078
@@ 7 3 -108.516511529905102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5604 %
Double Excitation Contribution : 5.4396 %
||T1||/||T2|| : 4.1694
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 | | 0.964305 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066939 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.065186 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.115227 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8894 %
Double Excitation Contribution : 4.1106 %
||T1||/||T2|| : 4.8299
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 | | 0.957847 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.043803 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.053608 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.051335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2034 %
Double Excitation Contribution : 45.7966 %
||T1||/||T2|| : 1.0879
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 | | -0.707966 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182091 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.494702 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.323916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.147246
Printed all double excitations greater than 0.135346
*******************************************************************************
--------------------------
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 0.1403985878 3.8204399151
2 0.2899608658 7.8902365252
3 0.5865532137 15.9609248563
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.950449560396876
@@ 7 2 -108.800887282393433
@@ 7 3 -108.504294934541662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.1523 % / 1.0160 %
||T1||/||T2|| : 9.1975
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 | | 0.980996 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038723 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029399 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0663 %
Double Excitation Contribution (+/-): 0.1123 % / 0.8214 %
||T1||/||T2|| : 10.3004
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 | | 0.966424 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021155 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.021538 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.019668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5969 %
Double Excitation Contribution (+/-): 0.3198 % / 13.0832 %
||T1||/||T2|| : 2.5418
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 | | -0.909594 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.130848 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.104224 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.263321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.186115
Printed all double excitations greater than 0.073220
*******************************************************************************
--------------------------
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 0.1630884785 4.4378632479
2 0.1864860286 5.0745429741
3 0.8061674812 21.9369330674
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.927759669723926
@@ 8 2 -108.904362119593216
@@ 8 3 -108.284680667033825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
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 | | -0.689469 |
| 7 2 | 1 1 | 7 | | 0.689469 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.043013 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.043013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9032 %
Double Excitation Contribution : 5.0968 %
||T1||/||T2|| : 4.3151
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 | | 0.684043 |
| 7 2 | 1 1 | 7 | | 0.684043 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.049351 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.049351 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062035 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062035 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.046636 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4630 %
Double Excitation Contribution : 22.5370 %
||T1||/||T2|| : 1.8540
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 | | 0.616283 |
| 7 2 | 2 1 | 8 | | 0.616303 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.142757 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.135624 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.135628 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.142753 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.116366 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.167250 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.167246 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.116363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.176026
Printed all double excitations greater than 0.094946
*******************************************************************************
--------------------------
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 0.1048683123 2.8536119373
2 0.1451827468 3.9506235030
3 0.7238987110 19.6982859551
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985979835898476
@@ 8 2 -108.945665401424108
@@ 8 3 -108.366949437157032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3081 %
Double Excitation Contribution (+/-): 0.0860 % / 0.6060 %
||T1||/||T2|| : 11.9801
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 | | 0.697946 |
| 7 2 | 1 1 | 7 | | 0.697946 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017144 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8758 %
Double Excitation Contribution (+/-): 0.1007 % / 1.0235 %
||T1||/||T2|| : 9.3784
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 | | 0.697745 |
| 7 2 | 1 1 | 7 | | -0.697744 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022939 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.022939 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030640 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5751 %
Double Excitation Contribution (+/-): 0.7690 % / 95.6559 %
||T1||/||T2|| : 0.1926
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 | | 0.053973 |
| 6 3 | 2 1 | 16 | | -0.055719 |
| 7 2 | 2 1 | 8 | | -0.055722 |
| 8 1 | 1 2 | 4 | | -0.158438 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.667782 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.667779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.037816
Printed all double excitations greater than 0.196392
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 : -109.0908481481946950
Iter. 1: Coupled cluster CC3 energy : -109.1685366063340581
Iter. 2: Coupled cluster CC3 energy : -109.1428434938283658
Iter. 3: Coupled cluster CC3 energy : -109.1452491225918351
Iter. 4: Coupled cluster CC3 energy : -109.1468676988409783
Iter. 5: Coupled cluster CC3 energy : -109.1476310380978987
Iter. 6: Coupled cluster CC3 energy : -109.1482097973955803
Iter. 7: Coupled cluster CC3 energy : -109.1485211673627163
Iter. 8: Coupled cluster CC3 energy : -109.1485574735731348
Iter. 9: Coupled cluster CC3 energy : -109.1485636073903720
Iter. 10: Coupled cluster CC3 energy : -109.1485606137366204
Iter. 11: Coupled cluster CC3 energy : -109.1485631091320556
Iter. 12: Coupled cluster CC3 energy : -109.1485635027641052
Iter. 13: Coupled cluster CC3 energy : -109.1485641218754097
Iter. 14: Coupled cluster CC3 energy : -109.1485644478312054
Iter. 15: Coupled cluster CC3 energy : -109.1485645780403644
Iter. 16: Coupled cluster CC3 energy : -109.1485646300418466
Iter. 17: Coupled cluster CC3 energy : -109.1485646313474689
CC3 energy converged to within 0.10D-07 is -109.148564631347
Final 2-norm of the CC vector function: 1.85748426D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.0908481482
Total CC3 energy: -109.1485646313
+--------------------------------------------+
! 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= 0.389755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900361536 5.1711467893
2 0.2636425603 7.1740790020
3 0.3195266694 8.6947629676
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.958528477751756
@@ 1 2 -108.884922071061837
@@ 1 3 -108.829037961900681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6785 %
Double Excitation Contribution : 99.3215 %
||T1||/||T2|| : 0.0826
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 | | -0.051974 |
| 2 2 | 2 1 | 28 | | 0.019317 |
| 3 3 | 1 1 | 34 | | -0.051974 |
| 3 3 | 2 1 | 35 | | 0.019317 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398465 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211790 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398465 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.732132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.016474
Printed all double excitations greater than 0.199320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.010993 |
| 3 3 | 5 1 | 38 | | -0.010993 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283249 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566508 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283249 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283254 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566514 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.003109
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0298 %
Double Excitation Contribution : 98.9702 %
||T1||/||T2|| : 0.1020
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 | | -0.064766 |
| 2 2 | 2 1 | 28 | | 0.025950 |
| 3 3 | 1 1 | 34 | | 0.064766 |
| 3 3 | 2 1 | 35 | | -0.025950 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.446510 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.446509 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.446582 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.446583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.020296
Printed all double excitations greater than 0.198968
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= 0.319527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192468 5.237321
2 0.265836 7.233758
3 0.322474 8.774953
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= 0.322474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192352 5.234176
2 0.265746 7.231314
3 0.322356 8.771742
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= 0.322356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192356 5.234284
2 0.265750 7.231412
3 0.322360 8.771869
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.826204358487459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6909 %
Double Excitation Contribution : 99.3091 %
||T1||/||T2|| : 0.0834
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 | | -0.052484 |
| 2 2 | 2 1 | 28 | | 0.019455 |
| 3 3 | 1 1 | 34 | | -0.052484 |
| 3 3 | 2 1 | 35 | | 0.019455 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398612 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211685 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398612 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.732027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.016624
Printed all double excitations greater than 0.199308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011003 |
| 3 3 | 5 1 | 38 | | -0.011003 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283251 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566496 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283250 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283250 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566494 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.003112
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1087 %
Double Excitation Contribution : 98.8913 %
||T1||/||T2|| : 0.1059
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 | | -0.067426 |
| 2 2 | 2 1 | 28 | | 0.026679 |
| 3 3 | 1 1 | 34 | | 0.067426 |
| 3 3 | 2 1 | 35 | | -0.026679 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.451816 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.451816 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.441347 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.441347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.021059
Printed all double excitations greater than 0.198888
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= 0.265750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194236 5.285432
2 0.267440 7.277415
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= 0.267440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194182 5.283955
2 0.267391 7.276067
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.881174078116246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7008 %
Double Excitation Contribution : 99.2992 %
||T1||/||T2|| : 0.0840
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 | | -0.052883 |
| 2 2 | 2 1 | 28 | | 0.019566 |
| 3 3 | 1 1 | 34 | | -0.052883 |
| 3 3 | 2 1 | 35 | | 0.019566 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398743 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211607 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398743 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.731924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.016743
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011009 |
| 3 3 | 5 1 | 38 | | -0.011009 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283246 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566489 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283246 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283246 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566488 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.003114
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196487 5.346680
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196416 5.344763
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.952148207652598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7130 %
Double Excitation Contribution : 99.2870 %
||T1||/||T2|| : 0.0847
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 | | -0.053362 |
| 2 2 | 2 1 | 28 | | 0.019700 |
| 3 3 | 1 1 | 34 | | -0.053362 |
| 3 3 | 2 1 | 35 | | 0.019700 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398899 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211505 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398899 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.731806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.016887
Printed all double excitations greater than 0.199286
--------------------------
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= 0.557881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3561951060 9.6925618830
2 0.3711034504 10.0982385692
3 0.5400847736 14.6964542814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.792369525350878
@@ 1 2 -108.777461180995203
@@ 1 3 -108.608479857709952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9918 %
Double Excitation Contribution (+/-): 58.7249 % / 36.2833 %
||T1||/||T2|| : 0.2292
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 | | 0.216744 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.238891 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.310064 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.238891 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.310064 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.675060 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.265759 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.265759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.044685
Printed all double excitations greater than 0.194944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5471 %
Double Excitation Contribution (+/-): 9.5895 % / 86.8634 %
||T1||/||T2|| : 0.1918
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 | | -0.039625 |
| 5 5 | 1 1 | 41 | | -0.172361 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.264392 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.626654 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.626654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.037667
Printed all double excitations greater than 0.196421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9581 %
Double Excitation Contribution (+/-): 4.5131 % / 13.5288 %
||T1||/||T2|| : 2.1314
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 | | -0.291867 |
| 5 5 | 1 1 | 41 | | 0.816413 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.100459 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.210398 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.100459 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.210398 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.171345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.181061
Printed all double excitations greater than 0.084951
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= 0.540085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357168 9.719024
2 0.371913 10.120266
3 0.540480 14.707214
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= 0.540480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357147 9.718457
2 0.371895 10.119782
3 0.540481 14.707246
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.608083273634435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0407 %
Double Excitation Contribution (+/-): 58.5359 % / 36.4234 %
||T1||/||T2|| : 0.2304
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 | | 0.217729 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.238469 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.309610 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.238469 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.309610 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.674010 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.267505 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.267505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.044903
Printed all double excitations greater than 0.194894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5382 %
Double Excitation Contribution (+/-): 9.6738 % / 86.7881 %
||T1||/||T2|| : 0.1915
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 | | -0.039738 |
| 5 5 | 1 1 | 41 | | -0.172167 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.265663 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.626255 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.626255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.037620
Printed all double excitations greater than 0.196430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3571 %
Double Excitation Contribution (+/-): 4.3582 % / 13.2847 %
||T1||/||T2|| : 2.1606
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 | | -0.291835 |
| 5 5 | 1 1 | 41 | | 0.818940 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.099776 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.207856 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.099776 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.207856 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.169128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181502
Printed all double excitations greater than 0.084007
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= 0.371895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365565 9.947517
2 0.378966 10.312197
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= 0.378966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365239 9.938667
2 0.378689 10.304641
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= 0.378689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365251 9.938997
2 0.378699 10.304935
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.769865220952099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4949 %
Double Excitation Contribution (+/-): 56.7498 % / 37.7553 %
||T1||/||T2|| : 0.2411
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 | | 0.226604 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234500 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.305268 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234500 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.305268 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.663940 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.283547 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.283547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.046882
Printed all double excitations greater than 0.194427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4574 %
Double Excitation Contribution (+/-): 10.4897 % / 86.0529 %
||T1||/||T2|| : 0.1892
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 | | -0.040764 |
| 5 5 | 1 1 | 41 | | -0.170296 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.277589 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.622376 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.622376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.037188
Printed all double excitations greater than 0.196512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365871 9.955856
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365844 9.955134
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.782720174106373
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 : 5.5165 %
Double Excitation Contribution (+/-): 56.7260 % / 37.7574 %
||T1||/||T2|| : 0.2416
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 | | 0.226987 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234468 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.305221 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234468 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.305221 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.663795 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.283611 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.283611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.046975
Printed all double excitations greater than 0.194405
*******************************************************************************
--------------------------
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= 0.452041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2707762639 7.3681969519
2 0.3222671440 8.7693350730
3 0.3689617382 10.0399596175
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.877788367447778
@@ 2 2 -108.826297487370496
@@ 2 3 -108.779602893126864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8338 %
Double Excitation Contribution : 92.1662 %
||T1||/||T2|| : 0.2915
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 | | 0.069581 |
| 6 5 | 1 1 | 31 | | 0.265050 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.704667 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.219786 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.570049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.055978
Printed all double excitations greater than 0.192006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.008579 |
| 1 2 | 8 1 | 22 | | 0.005614 |
| 2 1 | 5 2 | 12 | | 0.009594 |
| 4 3 | 1 1 | 28 | | 0.008579 |
| 4 3 | 2 1 | 29 | | 0.005614 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489313 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489313 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489313 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003516
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3422 %
Double Excitation Contribution : 98.6578 %
||T1||/||T2|| : 0.1166
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 | | -0.037597 |
| 6 5 | 1 1 | 31 | | -0.103510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.423124 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.826913 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.234749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.023171
Printed all double excitations greater than 0.198653
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= 0.368962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274799 7.477652
2 0.326134 8.874548
3 0.372885 10.146713
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= 0.372885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274618 7.472745
2 0.325958 8.869756
3 0.372707 10.141870
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= 0.372707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274627 7.472983
2 0.325966 8.869974
3 0.372715 10.142089
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.775849705143557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1298 %
Double Excitation Contribution : 91.8702 %
||T1||/||T2|| : 0.2975
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 | | 0.070737 |
| 6 5 | 1 1 | 31 | | 0.270152 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.704106 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.218793 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.568741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.057026
Printed all double excitations greater than 0.191698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.008613 |
| 1 2 | 8 1 | 22 | | 0.005648 |
| 2 1 | 5 2 | 12 | | 0.009601 |
| 4 3 | 1 1 | 28 | | 0.008613 |
| 4 3 | 2 1 | 29 | | 0.005648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489065 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489065 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489065 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.003527
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4371 %
Double Excitation Contribution : 98.5629 %
||T1||/||T2|| : 0.1208
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 | | -0.038025 |
| 6 5 | 1 1 | 31 | | -0.107579 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.419881 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.827004 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.237229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.023976
Printed all double excitations greater than 0.198558
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= 0.325966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276751 7.530788
2 0.328022 8.925920
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= 0.328022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276662 7.528343
2 0.327933 8.923502
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.820631947064399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2889 %
Double Excitation Contribution : 91.7111 %
||T1||/||T2|| : 0.3006
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 | | 0.071325 |
| 6 5 | 1 1 | 31 | | 0.272862 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.703741 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.218312 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.568061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.057581
Printed all double excitations greater than 0.191532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.008637 |
| 1 2 | 8 1 | 22 | | 0.005666 |
| 2 1 | 5 2 | 12 | | 0.009606 |
| 4 3 | 1 1 | 28 | | 0.008637 |
| 4 3 | 2 1 | 29 | | 0.005666 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488938 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488938 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488938 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.488938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003534
Printed all double excitations greater than 0.199969
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278898 7.589198
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278805 7.586661
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 -108.869759976904348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4576 %
Double Excitation Contribution : 91.5424 %
||T1||/||T2|| : 0.3040
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 | | 0.071950 |
| 6 5 | 1 1 | 31 | | 0.275702 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.703468 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217775 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.058164
Printed all double excitations greater than 0.191356
*******************************************************************************
--------------------------
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= 0.406470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2374943600 6.4625502779
2 0.2814567585 7.6588279952
3 0.3457935908 9.4095222572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.911070271338460
@@ 2 2 -108.867107872804297
@@ 2 3 -108.802771040525386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1248 %
Double Excitation Contribution (+/-): 5.3895 % / 92.4857 %
||T1||/||T2|| : 0.1473
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 | | 0.103130 |
| 2 1 | 2 2 | 9 | | -0.040992 |
| 6 5 | 1 1 | 31 | | -0.088012 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634220 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.221593 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.029153
Printed all double excitations greater than 0.197864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9068 %
Double Excitation Contribution (+/-): 31.5184 % / 50.5748 %
||T1||/||T2|| : 0.4670
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 | | 0.416887 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.194526 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.551202 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.565350 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.349634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.084633
Printed all double excitations greater than 0.181211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2927 %
Double Excitation Contribution (+/-): 0.9923 % / 94.7150 %
||T1||/||T2|| : 0.2118
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 | | 0.049969 |
| 2 1 | 1 2 | 8 | | -0.068757 |
| 6 5 | 1 1 | 31 | | -0.183026 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.421339 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.804721 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.226130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.041438
Printed all double excitations greater than 0.195660
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= 0.345794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240396 6.541498
2 0.284768 7.748940
3 0.348657 9.487429
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= 0.348657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240262 6.537872
2 0.284622 7.744949
3 0.348529 9.483944
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= 0.348529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240268 6.538036
2 0.284627 7.745105
3 0.348534 9.484091
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 -108.800030692528622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0784 %
Double Excitation Contribution (+/-): 5.4038 % / 92.5178 %
||T1||/||T2|| : 0.1457
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 | | 0.104182 |
| 2 1 | 2 2 | 9 | | -0.041003 |
| 6 5 | 1 1 | 31 | | -0.083941 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634397 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.221943 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.028834
Printed all double excitations greater than 0.197911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5950 %
Double Excitation Contribution (+/-): 31.1947 % / 50.2103 %
||T1||/||T2|| : 0.4779
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 | | 0.424821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.195374 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.548347 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.563304 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.347461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.086244
Printed all double excitations greater than 0.180449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0047 %
Double Excitation Contribution (+/-): 1.0730 % / 93.9224 %
||T1||/||T2|| : 0.2295
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 | | 0.051608 |
| 2 1 | 1 2 | 8 | | -0.069210 |
| 6 5 | 1 1 | 31 | | -0.200720 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.419904 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.801364 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.222826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.044742
Printed all double excitations greater than 0.194931
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= 0.284627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243157 6.616638
2 0.287901 7.834196
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= 0.287901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243013 6.612715
2 0.287743 7.829895
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= 0.287743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243020 6.612905
2 0.287750 7.830073
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.860814734143773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0374 %
Double Excitation Contribution (+/-): 5.4168 % / 92.5458 %
||T1||/||T2|| : 0.1442
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 | | 0.105212 |
| 2 1 | 2 2 | 9 | | -0.041024 |
| 6 5 | 1 1 | 31 | | -0.079997 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634575 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.222258 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.028548
Printed all double excitations greater than 0.197952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3088 %
Double Excitation Contribution (+/-): 30.8573 % / 49.8338 %
||T1||/||T2|| : 0.4892
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 | | 0.432902 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.196067 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.545351 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.561167 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.345307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.087884
Printed all double excitations greater than 0.179657
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244950 6.665434
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244868 6.663210
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.903696144082943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0146 %
Double Excitation Contribution (+/-): 5.4220 % / 92.5634 %
||T1||/||T2|| : 0.1434
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 | | 0.105902 |
| 2 1 | 2 2 | 9 | | -0.041056 |
| 6 5 | 1 1 | 31 | | -0.077527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634669 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.222391 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.028387
Printed all double excitations greater than 0.197975
*******************************************************************************
--------------------------
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= 0.452041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2707762569 7.3681967606
2 0.3222671367 8.7693348756
3 0.3689617308 10.0399594151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.877788374477973
@@ 3 2 -108.826297494623475
@@ 3 3 -108.779602900566374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8338 %
Double Excitation Contribution : 92.1662 %
||T1||/||T2|| : 0.2915
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 | | 0.069581 |
| 7 5 | 1 1 | 31 | | 0.265050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.219786 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.704667 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.570049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.055978
Printed all double excitations greater than 0.192006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.008579 |
| 1 3 | 8 1 | 25 | | -0.005614 |
| 3 1 | 5 2 | 12 | | 0.009594 |
| 4 2 | 1 1 | 15 | | 0.008579 |
| 4 2 | 2 1 | 16 | | 0.005614 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489313 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489313 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489313 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003516
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3422 %
Double Excitation Contribution : 98.6578 %
||T1||/||T2|| : 0.1166
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 | | -0.037597 |
| 7 5 | 1 1 | 31 | | -0.103510 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.423124 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.234749 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.826913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.023171
Printed all double excitations greater than 0.198653
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= 0.368962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274799 7.477652
2 0.326134 8.874548
3 0.372885 10.146713
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= 0.372885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274618 7.472745
2 0.325958 8.869756
3 0.372707 10.141870
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= 0.372707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274627 7.472983
2 0.325966 8.869974
3 0.372715 10.142089
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.775849705143202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1298 %
Double Excitation Contribution : 91.8702 %
||T1||/||T2|| : 0.2975
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 | | 0.070737 |
| 7 5 | 1 1 | 31 | | 0.270152 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.218793 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.704106 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.568741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.057026
Printed all double excitations greater than 0.191698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.008613 |
| 1 3 | 8 1 | 25 | | -0.005648 |
| 3 1 | 5 2 | 12 | | 0.009601 |
| 4 2 | 1 1 | 15 | | 0.008613 |
| 4 2 | 2 1 | 16 | | 0.005648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489065 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489065 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489065 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.003527
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4371 %
Double Excitation Contribution : 98.5629 %
||T1||/||T2|| : 0.1208
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 | | -0.038025 |
| 7 5 | 1 1 | 31 | | -0.107579 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.419881 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.237229 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.827004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.023976
Printed all double excitations greater than 0.198558
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= 0.325966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276751 7.530788
2 0.328022 8.925920
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= 0.328022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276662 7.528343
2 0.327933 8.923502
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.820631947064015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2889 %
Double Excitation Contribution : 91.7111 %
||T1||/||T2|| : 0.3006
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 | | 0.071325 |
| 7 5 | 1 1 | 31 | | 0.272862 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.218312 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703741 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.568061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.057581
Printed all double excitations greater than 0.191532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.008637 |
| 1 3 | 8 1 | 25 | | -0.005666 |
| 3 1 | 5 2 | 12 | | 0.009606 |
| 4 2 | 1 1 | 15 | | 0.008637 |
| 4 2 | 2 1 | 16 | | 0.005666 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.488938 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.488938 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488938 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.488938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003534
Printed all double excitations greater than 0.199969
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278898 7.589198
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278805 7.586661
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 -108.869759976904362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4576 %
Double Excitation Contribution : 91.5424 %
||T1||/||T2|| : 0.3040
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 | | 0.071950 |
| 7 5 | 1 1 | 31 | | 0.275702 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217775 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703468 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.058164
Printed all double excitations greater than 0.191356
*******************************************************************************
--------------------------
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= 0.406470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2374943916 6.4625511384
2 0.2814567459 7.6588276525
3 0.3021438764 8.2217531086
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.911070239716878
@@ 3 2 -108.867107885400429
@@ 3 3 -108.846420754902937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1248 %
Double Excitation Contribution (+/-): 5.3896 % / 92.4856 %
||T1||/||T2|| : 0.1473
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 | | -0.103134 |
| 3 1 | 2 2 | 9 | | 0.040993 |
| 7 5 | 1 1 | 31 | | 0.088008 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634219 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.221596 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.029153
Printed all double excitations greater than 0.197864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9068 %
Double Excitation Contribution (+/-): 31.5184 % / 50.5748 %
||T1||/||T2|| : 0.4670
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 | | 0.416887 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.565349 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.194526 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.551202 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.349635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.084633
Printed all double excitations greater than 0.181211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1872 %
Double Excitation Contribution (+/-): 0.1410 % / 99.6717 %
||T1||/||T2|| : 0.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.025089 |
| 1 3 | 8 1 | 25 | | 0.009720 |
| 3 1 | 5 2 | 12 | | 0.018781 |
| 4 2 | 1 1 | 15 | | -0.025092 |
| 4 2 | 2 1 | 16 | | -0.009719 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490846 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490858 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490862 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.008654
Printed all double excitations greater than 0.199813
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= 0.302144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242382 6.595544
2 0.287024 7.810330
3 0.307028 8.354659
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= 0.307028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242163 6.589603
2 0.286778 7.803639
3 0.306810 8.348737
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= 0.306810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242173 6.589870
2 0.286788 7.803889
3 0.306820 8.349002
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.841744434161200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0500 %
Double Excitation Contribution (+/-): 5.4147 % / 92.5353 %
||T1||/||T2|| : 0.1447
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 | | -0.104895 |
| 3 1 | 2 2 | 9 | | 0.041023 |
| 7 5 | 1 1 | 31 | | 0.081230 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634525 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222202 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.028636
Printed all double excitations greater than 0.197939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0729 %
Double Excitation Contribution (+/-): 30.9701 % / 49.9570 %
||T1||/||T2|| : 0.4855
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 | | 0.430247 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.561870 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.195886 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.546355 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.087345
Printed all double excitations greater than 0.179919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1901 %
Double Excitation Contribution (+/-): 0.1407 % / 99.6692 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.025346 |
| 1 3 | 8 1 | 25 | | 0.009752 |
| 3 1 | 5 2 | 12 | | 0.018806 |
| 4 2 | 1 1 | 15 | | -0.025345 |
| 4 2 | 2 1 | 16 | | -0.009752 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490765 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490765 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490765 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.008720
Printed all double excitations greater than 0.199810
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= 0.286788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243063 6.614088
2 0.287792 7.831228
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= 0.287792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243019 6.612882
2 0.287751 7.830099
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.860813781807607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0396 %
Double Excitation Contribution (+/-): 5.4146 % / 92.5459 %
||T1||/||T2|| : 0.1443
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 | | -0.105239 |
| 3 1 | 2 2 | 9 | | 0.041039 |
| 7 5 | 1 1 | 31 | | 0.080085 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634547 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222209 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.028563
Printed all double excitations greater than 0.197950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2953 %
Double Excitation Contribution (+/-): 30.8665 % / 49.8382 %
||T1||/||T2|| : 0.4890
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 | | 0.432748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.561188 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.196080 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.545432 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.087853
Printed all double excitations greater than 0.179672
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244950 6.665434
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244868 6.663210
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.903696167201076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0148 %
Double Excitation Contribution (+/-): 5.4209 % / 92.5643 %
||T1||/||T2|| : 0.1434
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 | | -0.105900 |
| 3 1 | 2 2 | 9 | | 0.041056 |
| 7 5 | 1 1 | 31 | | 0.077543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634661 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222367 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.028389
Printed all double excitations greater than 0.197975
*******************************************************************************
--------------------------
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= 0.396934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634127016 7.1678242304
2 0.3192150595 8.6862836295
3 0.3307930640 9.0013371594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.885151929698509
@@ 4 2 -108.829349571854181
@@ 4 3 -108.817771567313955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution : 99.9817 %
||T1||/||T2|| : 0.0135
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 | | 0.009562 |
| 3 2 | 5 1 | 11 | | -0.009562 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492838 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492838 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492838 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002705
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5424 %
Double Excitation Contribution : 99.4576 %
||T1||/||T2|| : 0.0738
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 | | 0.046985 |
| 2 3 | 2 1 | 15 | | -0.018854 |
| 3 2 | 1 1 | 7 | | 0.046985 |
| 3 2 | 2 1 | 8 | | -0.018854 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.284299 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.650744 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.650744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.014729
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9508 %
Double Excitation Contribution : 99.0492 %
||T1||/||T2|| : 0.0980
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 | | -0.063875 |
| 2 3 | 2 1 | 15 | | 0.023796 |
| 3 2 | 1 1 | 7 | | -0.063875 |
| 3 2 | 2 1 | 8 | | 0.023796 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.671873 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.671874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.019502
Printed all double excitations greater than 0.199047
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= 0.330793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265492 7.224397
2 0.322013 8.762433
3 0.333001 9.061427
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= 0.333001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265424 7.222544
2 0.321925 8.760012
3 0.332929 9.059465
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.815635400643231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution : 99.9817 %
||T1||/||T2|| : 0.0135
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 | | 0.009571 |
| 3 2 | 5 1 | 11 | | -0.009571 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492830 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492830 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492830 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002707
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5817 %
Double Excitation Contribution : 99.4183 %
||T1||/||T2|| : 0.0765
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 | | 0.048813 |
| 2 3 | 2 1 | 15 | | -0.019352 |
| 3 2 | 1 1 | 7 | | 0.048813 |
| 3 2 | 2 1 | 8 | | -0.019352 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.280352 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.651185 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.651185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.015253
Printed all double excitations greater than 0.199417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9609 %
Double Excitation Contribution : 99.0391 %
||T1||/||T2|| : 0.0985
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 | | -0.064285 |
| 2 3 | 2 1 | 15 | | 0.023771 |
| 3 2 | 1 1 | 7 | | -0.064285 |
| 3 2 | 2 1 | 8 | | 0.023771 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.671707 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.671707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.019605
Printed all double excitations greater than 0.199037
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= 0.321925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265763 7.231774
2 0.322376 8.772286
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= 0.322376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265749 7.231399
2 0.322357 8.771790
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.826207277038861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution : 99.9817 %
||T1||/||T2|| : 0.0135
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 | | 0.009570 |
| 3 2 | 5 1 | 11 | | -0.009570 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492829 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492829 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492829 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002707
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5869 %
Double Excitation Contribution : 99.4131 %
||T1||/||T2|| : 0.0768
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 | | 0.049056 |
| 2 3 | 2 1 | 15 | | -0.019410 |
| 3 2 | 1 1 | 7 | | 0.049056 |
| 3 2 | 2 1 | 8 | | -0.019410 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.279585 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.651319 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.651319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.015322
Printed all double excitations greater than 0.199412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267440 7.277416
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267390 7.276063
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.881174245818059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution : 99.9817 %
||T1||/||T2|| : 0.0135
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 | | 0.009577 |
| 3 2 | 5 1 | 11 | | -0.009577 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492824 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492824 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492824 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.002709
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
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= 0.413383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924562115 5.2369999146
2 0.2447749991 6.6606665444
3 0.3463746634 9.4253340459
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.956108419853450
@@ 4 2 -108.903789632288294
@@ 4 3 -108.802189967966498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1927 %
Double Excitation Contribution (+/-): 0.0618 % / 99.7455 %
||T1||/||T2|| : 0.0439
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 | | 0.028421 |
| 2 3 | 5 1 | 18 | | 0.009332 |
| 3 2 | 1 1 | 7 | | 0.028421 |
| 3 2 | 5 1 | 11 | | 0.009332 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484369 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.491042 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484369 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.491042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.008779
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5424 %
Double Excitation Contribution (+/-): 0.1987 % / 99.2589 %
||T1||/||T2|| : 0.0738
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 | | -0.050139 |
| 3 2 | 1 1 | 7 | | 0.050139 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.463716 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504719 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.463716 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.014729
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4662 %
Double Excitation Contribution (+/-): 9.6489 % / 87.8849 %
||T1||/||T2|| : 0.1590
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 | | 0.100792 |
| 2 3 | 2 1 | 15 | | -0.043143 |
| 3 2 | 1 1 | 7 | | -0.100792 |
| 3 2 | 2 1 | 8 | | 0.043143 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.438105 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.423215 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.201106 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.339991 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.423214 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.201106 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.339991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.031408
Printed all double excitations greater than 0.197518
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= 0.346375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194770 5.299960
2 0.247474 6.734120
3 0.349156 9.501019
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= 0.349156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194676 5.297398
2 0.247367 6.731185
3 0.349045 9.497997
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= 0.349045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194680 5.297501
2 0.247371 6.731303
3 0.349049 9.498110
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.799515500516009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1923 %
Double Excitation Contribution (+/-): 0.0617 % / 99.7460 %
||T1||/||T2|| : 0.0439
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 | | 0.028377 |
| 2 3 | 5 1 | 18 | | 0.009341 |
| 3 2 | 1 1 | 7 | | 0.028377 |
| 3 2 | 5 1 | 11 | | 0.009341 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484441 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490969 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484441 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.008770
Printed all double excitations greater than 0.199808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5445 %
Double Excitation Contribution (+/-): 0.1945 % / 99.2611 %
||T1||/||T2|| : 0.0740
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 | | -0.050224 |
| 3 2 | 1 1 | 7 | | 0.050224 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.464992 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503839 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.464992 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.014758
Printed all double excitations greater than 0.199455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5990 %
Double Excitation Contribution (+/-): 9.6917 % / 87.7093 %
||T1||/||T2|| : 0.1634
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 | | 0.103734 |
| 2 3 | 2 1 | 15 | | -0.043784 |
| 3 2 | 1 1 | 7 | | -0.103734 |
| 3 2 | 2 1 | 8 | | 0.043784 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.430372 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.422838 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.201480 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.343857 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.422838 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.201480 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.343857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.032243
Printed all double excitations greater than 0.197384
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= 0.247371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197978 5.387267
2 0.251188 6.835162
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= 0.251188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197858 5.384000
2 0.251051 6.831436
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= 0.251051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197863 5.384118
2 0.251056 6.831570
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.897509050517911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1921 %
Double Excitation Contribution (+/-): 0.0615 % / 99.7464 %
||T1||/||T2|| : 0.0439
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 | | 0.028350 |
| 2 3 | 5 1 | 18 | | 0.009352 |
| 3 2 | 1 1 | 7 | | 0.028350 |
| 3 2 | 5 1 | 11 | | 0.009352 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484730 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490685 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484730 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.008765
Printed all double excitations greater than 0.199808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5479 %
Double Excitation Contribution (+/-): 0.1888 % / 99.2634 %
||T1||/||T2|| : 0.0742
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 | | -0.050366 |
| 3 2 | 1 1 | 7 | | 0.050366 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.466794 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502558 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.466794 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.014804
Printed all double excitations greater than 0.199451
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199498 5.428624
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199449 5.427273
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.949115997392269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1919 %
Double Excitation Contribution (+/-): 0.0615 % / 99.7466 %
||T1||/||T2|| : 0.0438
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 | | 0.028330 |
| 2 3 | 5 1 | 18 | | 0.009359 |
| 3 2 | 1 1 | 7 | | 0.028330 |
| 3 2 | 5 1 | 11 | | 0.009359 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484787 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490624 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484787 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.008761
Printed all double excitations greater than 0.199808
*******************************************************************************
--------------------------
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= 0.571101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289997683 3.5102622593
2 0.1327629633 3.6126640028
3 0.4291902100 11.6788597035
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.019564863007872
@@ 5 2 -109.015801668061627
@@ 5 3 -108.719374421345449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3697 %
Double Excitation Contribution : 3.6303 %
||T1||/||T2|| : 5.1522
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 | | -0.692390 |
| 7 3 | 1 1 | 37 | | 0.692390 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.039344 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072679 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.039344 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7523 %
Double Excitation Contribution : 3.2477 %
||T1||/||T2|| : 5.4581
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 | | 0.295889 |
| 6 2 | 1 1 | 29 | | -0.653426 |
| 7 3 | 1 1 | 37 | | -0.653426 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037680 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037680 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061641 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2201 %
Double Excitation Contribution : 7.7799 %
||T1||/||T2|| : 3.4429
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 | | 0.895860 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112169 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.071742 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.071742 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077487 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055785
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= 0.429190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140752 3.830070
2 0.169772 4.619728
3 0.443697 12.073601
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= 0.443697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139696 3.801321
2 0.166668 4.535261
3 0.442325 12.036276
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= 0.442325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139796 3.804032
2 0.166968 4.543422
3 0.442455 12.039826
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= 0.442455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139786 3.803781
2 0.166942 4.542716
3 0.442444 12.039523
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.706120283923980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2572 %
Double Excitation Contribution : 3.7428 %
||T1||/||T2|| : 5.0713
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 | | -0.691794 |
| 7 3 | 1 1 | 37 | | 0.691794 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.039440 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072292 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.039440 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6511 %
Double Excitation Contribution : 3.3489 %
||T1||/||T2|| : 5.3722
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 | | 0.358591 |
| 6 2 | 1 1 | 29 | | -0.636593 |
| 7 3 | 1 1 | 37 | | -0.636593 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.038977 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.038977 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061772 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
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 | | 0.877399 |
| 6 2 | 1 1 | 29 | | 0.203324 |
| 7 3 | 1 1 | 37 | | 0.203324 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112618 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.073488 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.073488 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.079897 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.079897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
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= 0.166942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155958 4.243836
2 0.209753 5.707662
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= 0.209753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153884 4.187383
2 0.204804 5.573013
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= 0.204804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154130 4.194093
2 0.205401 5.589233
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= 0.205401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154102 4.193321
2 0.205328 5.587263
Converged root to diff. 0.000072 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.943236505941258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0942 %
Double Excitation Contribution : 3.9058 %
||T1||/||T2|| : 4.9601
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 | | -0.690921 |
| 7 3 | 1 1 | 37 | | 0.690921 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042910 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042910 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.071555 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.071555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4148 %
Double Excitation Contribution : 3.5852 %
||T1||/||T2|| : 5.1858
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 | | 0.442205 |
| 6 2 | 1 1 | 29 | | -0.608274 |
| 7 3 | 1 1 | 37 | | -0.608274 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.042739 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.040967 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.040967 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060835 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156555 4.260090
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156444 4.257048
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156449 4.257183
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.992116028485000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0669 %
Double Excitation Contribution : 3.9331 %
||T1||/||T2|| : 4.9422
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 | | -0.690771 |
| 7 3 | 1 1 | 37 | | 0.690771 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.044147 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.044147 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.071409 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.071409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039664
*******************************************************************************
--------------------------
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= 0.285616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0375186906 1.0209355053
2 0.0899489498 2.4476354328
3 0.2760538207 7.5118065765
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.111045940736773
@@ 5 2 -109.058615681529048
@@ 5 3 -108.872510810690216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.1474 % / 0.4869 %
||T1||/||T2|| : 12.5164
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 | | 0.695159 |
| 7 3 | 1 1 | 37 | | 0.695159 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005189 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003493 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005189 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003493 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008055 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006350 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006063 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003422 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008055 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006350 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006063 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003422 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005333 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003252 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003890 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004191 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005552 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005018 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004733 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010831 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003890 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005018 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004733 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003433 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004340 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003556 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003700 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005234 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009476 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004333 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010831 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004191 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005552 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005333 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003252 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004281 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004281 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008506 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003997 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004477 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004477 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005503 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012618 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006303 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004279 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012618 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004279 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003832 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004141 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003612 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003850 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003677 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006227 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005120 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003265 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006842 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004507 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004461 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013038 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015129 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003827 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013038 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008314 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004461 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004779 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003245 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008506 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012618 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003850 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003677 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004477 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005503 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004279 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003997 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012618 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006303 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004279 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004141 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003612 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003832 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004477 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013038 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006227 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006842 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005120 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003265 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008314 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004461 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015129 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013038 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004507 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004461 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003827 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004779 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003245 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003700 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005234 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009476 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004333 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003433 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004340 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3710 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5300 %
||T1||/||T2|| : 12.5695
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 | | 0.700391 |
| 7 3 | 1 1 | 37 | | -0.700391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004793 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004793 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007456 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005650 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006335 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007456 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005650 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006335 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009895 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008324 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003345 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005382 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003829 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012912 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005159 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004164 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004486 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004859 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004313 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005294 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009212 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005020 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004145 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003829 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004313 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005294 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004486 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005020 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004145 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006160 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009895 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003221 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008324 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003345 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012912 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005159 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009212 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004164 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004859 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005382 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003833 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003833 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003177 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003177 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007696 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003792 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003594 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004500 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012501 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006250 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004287 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004057 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003687 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003230 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003681 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003388 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003814 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003628 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003322 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006095 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004083 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004469 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004438 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012764 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004919 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005965 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014548 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003665 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003516 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004194 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003812 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004576 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003185 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007696 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003842 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003388 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003594 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004500 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003792 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012501 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006250 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004287 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003230 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003681 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004057 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003687 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003516 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004194 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003812 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003814 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006095 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003628 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003322 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004083 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004919 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004438 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005965 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014548 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012764 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004469 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003665 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004576 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003185 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005929 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006588 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008100 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004846 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005733 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007317 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003604 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005929 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006588 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006160 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008100 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003221 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003604 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004846 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005733 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8724 %
Double Excitation Contribution (+/-): 0.1650 % / 0.9626 %
||T1||/||T2|| : 9.3640
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 | | 0.962897 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031841 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021238
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= 0.276054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037599 1.023131
2 0.090303 2.457268
3 0.276222 7.516379
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= 0.276222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037598 1.023098
2 0.090297 2.457103
3 0.276219 7.516303
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.872345572991833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3659 %
Double Excitation Contribution (+/-): 0.1473 % / 0.4868 %
||T1||/||T2|| : 12.5182
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 | | 0.695140 |
| 7 3 | 1 1 | 37 | | 0.695140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005191 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003492 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005191 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003492 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008062 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006355 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006064 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003424 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008062 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006355 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006064 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003424 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009314 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005322 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003250 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003889 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004189 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005552 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005015 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004730 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010825 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003889 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005015 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004730 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003432 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004337 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003555 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003702 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009314 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005235 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009468 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004330 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010825 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004189 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005552 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005322 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003250 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004282 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004282 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008507 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003996 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004478 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004478 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005504 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012616 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006303 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004278 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012616 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004278 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003831 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004141 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003849 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003675 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006227 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005120 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003266 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006842 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004507 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004461 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013036 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015128 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003828 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013036 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008312 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004461 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004780 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003245 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008507 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012616 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003849 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003675 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004478 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005504 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004278 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003996 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012616 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006303 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004278 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004141 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003831 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004478 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013036 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006227 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006842 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005120 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003266 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008312 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004461 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015128 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013036 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004507 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004461 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003828 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004780 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003245 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003702 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005235 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009468 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004330 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003432 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004337 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5303 %
||T1||/||T2|| : 12.5668
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 | | 0.700381 |
| 7 3 | 1 1 | 37 | | -0.700381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004795 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004795 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007469 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005660 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006339 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007469 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005660 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006339 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009964 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008359 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003366 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005378 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003830 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012913 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005159 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004159 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004485 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004860 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004313 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005294 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009200 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005020 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004144 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003830 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004313 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005294 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004485 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005020 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004144 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006148 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009964 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003219 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008359 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003366 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012913 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005159 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009200 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004159 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004860 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005378 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003835 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003835 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003179 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003179 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007697 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003792 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003594 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004500 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012499 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006249 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004288 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004057 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003687 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003231 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003678 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003387 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003825 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003631 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006101 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004082 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004469 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004438 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012762 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004919 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005951 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014532 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003663 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003516 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004193 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003811 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004578 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003184 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007697 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003842 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003387 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003594 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004500 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003792 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012499 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006249 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004288 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003231 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003678 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004057 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003687 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003516 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004193 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003811 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003825 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006101 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003631 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004082 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004919 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004438 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005951 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014532 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012762 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004469 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003663 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004578 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003184 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005930 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006587 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008094 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004846 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005733 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007317 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003602 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005930 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006587 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006148 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008094 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003219 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003602 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004846 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005733 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8726 %
Double Excitation Contribution (+/-): 0.1649 % / 0.9625 %
||T1||/||T2|| : 9.3647
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 | | 0.962873 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031840 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021236
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= 0.090297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038992 1.061022
2 0.096299 2.620434
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= 0.096299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038956 1.060053
2 0.096134 2.615942
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= 0.096134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038957 1.060080
2 0.096139 2.616066
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.052425977911682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3702 %
Double Excitation Contribution (+/-): 0.1462 % / 0.4836 %
||T1||/||T2|| : 12.5609
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 | | 0.694794 |
| 7 3 | 1 1 | 37 | | 0.694794 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005246 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003486 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005246 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003486 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008155 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006408 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006077 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003442 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008155 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006408 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006077 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003442 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009218 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005036 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003190 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003882 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004175 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005565 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004986 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004684 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010743 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003882 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004986 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004684 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003417 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004304 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003542 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003726 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009218 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005260 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009350 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004294 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010743 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004175 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005565 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005036 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003190 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004315 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004315 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008511 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003969 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004489 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004489 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005524 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012579 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006287 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004273 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012579 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004273 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003819 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004115 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003576 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003831 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003637 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006213 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005105 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003254 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004501 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004457 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013002 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014961 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003796 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013002 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008286 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004457 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004777 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003247 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008511 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012579 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003831 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003637 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004489 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005524 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004273 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003969 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012579 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006287 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004273 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004115 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003576 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003819 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004489 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013002 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006213 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005105 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003254 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008286 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004457 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014961 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013002 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004501 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004457 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003796 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004777 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003247 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003726 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005260 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009350 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004294 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003417 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004304 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3661 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5368 %
||T1||/||T2|| : 12.5204
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 | | 0.700191 |
| 7 3 | 1 1 | 37 | | -0.700191 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004862 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004862 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007665 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005762 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006389 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007665 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005762 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006389 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011070 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008948 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003656 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004990 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003823 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012911 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005137 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004141 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004466 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004867 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004288 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009082 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005001 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004128 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003823 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004288 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004466 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005001 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004128 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005854 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011070 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008948 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003656 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012911 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005137 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009082 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004141 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004867 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004990 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003867 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003867 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007708 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003786 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003597 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004503 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012480 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006249 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004288 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004061 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003682 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003231 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003861 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003379 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003929 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003640 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003324 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006173 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004081 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004473 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004439 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012738 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004955 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005487 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014488 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003658 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004194 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003798 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004585 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003193 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007708 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003861 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003379 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003597 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004503 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003786 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012480 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006249 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004288 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003231 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003643 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004061 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003682 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004194 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003798 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003929 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006173 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003640 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003324 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004081 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004955 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004439 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005487 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014488 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012738 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004473 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003658 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004585 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003193 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005928 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006585 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008048 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004836 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005729 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007311 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003572 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005928 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006585 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005854 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008048 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003572 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004836 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005729 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039324 1.070071
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.039324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039322 1.070015
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.109242315756390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1460 % / 0.4829 %
||T1||/||T2|| : 12.5704
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 | | 0.694708 |
| 7 3 | 1 1 | 37 | | 0.694708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005261 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003485 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005261 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003485 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008182 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006421 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006082 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003447 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008182 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006421 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006082 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003447 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009196 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004973 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003177 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003880 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004169 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005569 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004979 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004673 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010725 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003880 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004979 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004673 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003415 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004296 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003539 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003732 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009196 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005263 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009322 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004286 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010725 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004169 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005569 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004973 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003177 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004325 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004325 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008513 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003962 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004491 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004491 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005528 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012569 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006282 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004271 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012569 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004271 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003817 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004110 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003567 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003828 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003627 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006211 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003250 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006828 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004500 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004456 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012993 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014921 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003789 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012993 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008280 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004456 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004777 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003248 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008513 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012569 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003828 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003627 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004491 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005528 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004271 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003962 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012569 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006282 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004271 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004110 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003567 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003817 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004491 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012993 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006211 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006828 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003250 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008280 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004456 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014921 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012993 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004500 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004456 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003789 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004777 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003248 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003732 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005263 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009322 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004286 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003415 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004296 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
*******************************************************************************
--------------------------
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= 0.574337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532735356 4.1707850653
2 0.3007056213 8.1826161952
3 0.5066042453 13.7854027621
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.995291095789327
@@ 6 2 -108.847859010051536
@@ 6 3 -108.641960386017018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1704 %
Double Excitation Contribution : 4.8296 %
||T1||/||T2|| : 4.4391
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 | | 0.971021 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072357 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100372 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.054642 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9277 %
Double Excitation Contribution : 4.0723 %
||T1||/||T2|| : 4.8534
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 | | 0.964740 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052506 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.070453 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041060 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2699 %
Double Excitation Contribution : 64.7301 %
||T1||/||T2|| : 0.7382
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 | | -0.569430 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602952 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.243932 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.389846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.118777
Printed all double excitations greater than 0.160910
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= 0.506604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156945 4.270687
2 0.304417 8.283598
3 0.510513 13.891771
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= 0.510513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156749 4.265364
2 0.304217 8.278175
3 0.510300 13.885971
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= 0.510300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156759 4.265642
2 0.304228 8.278461
3 0.510314 13.886337
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.638251106695535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0775 %
Double Excitation Contribution : 4.9225 %
||T1||/||T2|| : 4.3948
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 | | 0.970446 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072534 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102736 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056263 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution : 4.0744 %
||T1||/||T2|| : 4.8522
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 | | 0.964467 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052225 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069992 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.040748 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0665 %
Double Excitation Contribution : 63.9335 %
||T1||/||T2|| : 0.7511
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 | | -0.575633 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.598477 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.239855 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.389393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.120111
Printed all double excitations greater than 0.159917
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= 0.304228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165362 4.499720
2 0.313246 8.523864
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= 0.313246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165046 4.491140
2 0.312909 8.514694
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= 0.312909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165058 4.491447
2 0.312921 8.515024
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.835643239082302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8728 %
Double Excitation Contribution : 5.1272 %
||T1||/||T2|| : 4.3016
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 | | 0.969134 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072786 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.107859 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.059628 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
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 | | 0.963786 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.051475 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.068720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169690 4.617511
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169561 4.613979
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169564 4.614074
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.979000513325857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7766 %
Double Excitation Contribution : 5.2234 %
||T1||/||T2|| : 4.2596
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 | | 0.968476 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072797 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.110254 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.061148 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045710
*******************************************************************************
--------------------------
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= 0.586553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1148966537 3.1264969870
2 0.2613817955 7.1125604628
3 0.5117923377 13.9265779360
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.033667977693412
@@ 6 2 -108.887182835849444
@@ 6 3 -108.636772293678291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.1952 % / 0.9327 %
||T1||/||T2|| : 9.3626
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 | | 0.985839 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026657 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035867 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0423 %
Double Excitation Contribution (+/-): 0.1180 % / 0.8397 %
||T1||/||T2|| : 10.1694
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 | | 0.974000 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026225 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025276 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9335 %
Double Excitation Contribution (+/-): 9.9102 % / 71.1563 %
||T1||/||T2|| : 0.4833
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 | | 0.132941 |
| 6 1 | 1 1 | 1 | | -0.398981 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.587620 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.281546 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.545670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.087025
Printed all double excitations greater than 0.180074
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= 0.511792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118497 3.224460
2 0.264854 7.207031
3 0.516968 14.067413
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= 0.516968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118268 3.218241
2 0.264631 7.200969
3 0.516633 14.058292
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= 0.516633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118283 3.218638
2 0.264645 7.201349
3 0.516655 14.058899
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.631909599745271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8618 %
Double Excitation Contribution (+/-): 0.1929 % / 0.9452 %
||T1||/||T2|| : 9.3199
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 | | 0.985623 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026351 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.036578 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0441 %
Double Excitation Contribution (+/-): 0.1174 % / 0.8385 %
||T1||/||T2|| : 10.1790
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 | | 0.973742 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026044 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025176 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4054 %
Double Excitation Contribution (+/-): 9.3276 % / 69.2670 %
||T1||/||T2|| : 0.5219
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 | | 0.133577 |
| 6 1 | 1 1 | 1 | | -0.429057 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.572446 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.273164 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.546873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.092532
Printed all double excitations greater than 0.177307
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= 0.264645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127210 3.461556
2 0.273613 7.445395
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= 0.273613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126959 3.454718
2 0.273355 7.438361
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= 0.273355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126966 3.454914
2 0.273362 7.438559
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.875202612874261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.1866 % / 0.9737 %
||T1||/||T2|| : 9.2294
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 | | 0.985047 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025512 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038135 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1156 % / 0.8345 %
||T1||/||T2|| : 10.2104
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 | | 0.972994 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.025503 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024839 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.023604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130727 3.557268
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130643 3.554967
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.017921976143711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8330 %
Double Excitation Contribution (+/-): 0.1837 % / 0.9833 %
||T1||/||T2|| : 9.2027
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 | | 0.984795 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025138 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038647 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021606
*******************************************************************************
--------------------------
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= 0.574337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532735356 4.1707850653
2 0.3007056213 8.1826161952
3 0.5066042453 13.7854027621
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.995291095789341
@@ 7 2 -108.847859010051536
@@ 7 3 -108.641960386017018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1704 %
Double Excitation Contribution : 4.8296 %
||T1||/||T2|| : 4.4391
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 | | 0.971021 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072357 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.054642 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100372 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9277 %
Double Excitation Contribution : 4.0723 %
||T1||/||T2|| : 4.8534
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 | | 0.964740 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052506 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.070453 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041060 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2699 %
Double Excitation Contribution : 64.7301 %
||T1||/||T2|| : 0.7382
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 | | -0.569430 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.243932 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602952 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.389846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.118777
Printed all double excitations greater than 0.160910
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= 0.506604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156945 4.270687
2 0.304417 8.283598
3 0.510513 13.891771
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= 0.510513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156749 4.265364
2 0.304217 8.278175
3 0.510300 13.885971
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= 0.510300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156759 4.265642
2 0.304228 8.278461
3 0.510314 13.886337
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.638251106695535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0775 %
Double Excitation Contribution : 4.9225 %
||T1||/||T2|| : 4.3948
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 | | 0.970446 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072534 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056263 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102736 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution : 4.0744 %
||T1||/||T2|| : 4.8522
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 | | 0.964467 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052225 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069992 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.040748 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0665 %
Double Excitation Contribution : 63.9335 %
||T1||/||T2|| : 0.7511
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 | | -0.575633 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.239855 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.598477 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.389393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.120111
Printed all double excitations greater than 0.159917
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= 0.304228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165362 4.499720
2 0.313246 8.523864
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= 0.313246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165046 4.491140
2 0.312909 8.514694
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= 0.312909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165058 4.491447
2 0.312921 8.515024
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.835643239082287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8728 %
Double Excitation Contribution : 5.1272 %
||T1||/||T2|| : 4.3016
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 | | 0.969134 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072786 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.059628 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.107859 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
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 | | 0.963786 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.051475 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.068720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169690 4.617511
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169561 4.613979
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169564 4.614074
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.979000513325857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7766 %
Double Excitation Contribution : 5.2234 %
||T1||/||T2|| : 4.2596
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 | | 0.968476 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072797 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.061148 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.110254 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045710
*******************************************************************************
--------------------------
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= 0.586553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1148966537 3.1264969870
2 0.2613817955 7.1125604628
3 0.5117923377 13.9265779360
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.033667977693412
@@ 7 2 -108.887182835849444
@@ 7 3 -108.636772293678291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.1952 % / 0.9327 %
||T1||/||T2|| : 9.3626
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 | | 0.985839 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026657 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035867 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0423 %
Double Excitation Contribution (+/-): 0.1180 % / 0.8397 %
||T1||/||T2|| : 10.1694
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 | | 0.974000 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026225 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025276 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9335 %
Double Excitation Contribution (+/-): 9.9102 % / 71.1563 %
||T1||/||T2|| : 0.4833
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 | | 0.132941 |
| 7 1 | 1 1 | 1 | | -0.398981 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.281546 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.587620 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.545670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.087025
Printed all double excitations greater than 0.180074
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= 0.511792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118497 3.224460
2 0.264854 7.207031
3 0.516968 14.067413
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= 0.516968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118268 3.218241
2 0.264631 7.200969
3 0.516633 14.058292
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= 0.516633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118283 3.218638
2 0.264645 7.201349
3 0.516655 14.058899
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.631909599745271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8618 %
Double Excitation Contribution (+/-): 0.1929 % / 0.9452 %
||T1||/||T2|| : 9.3199
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 | | 0.985623 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026351 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.036578 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0441 %
Double Excitation Contribution (+/-): 0.1174 % / 0.8385 %
||T1||/||T2|| : 10.1790
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 | | 0.973742 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026044 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025176 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4054 %
Double Excitation Contribution (+/-): 9.3276 % / 69.2670 %
||T1||/||T2|| : 0.5219
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 | | 0.133577 |
| 7 1 | 1 1 | 1 | | -0.429057 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.273164 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.572446 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.546873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.092532
Printed all double excitations greater than 0.177307
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= 0.264645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127210 3.461556
2 0.273613 7.445395
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= 0.273613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126959 3.454718
2 0.273355 7.438361
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= 0.273355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126966 3.454914
2 0.273362 7.438559
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.875202612874247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8397 %
Double Excitation Contribution (+/-): 0.1866 % / 0.9737 %
||T1||/||T2|| : 9.2294
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 | | 0.985047 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025512 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038135 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1156 % / 0.8345 %
||T1||/||T2|| : 10.2104
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 | | 0.972994 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.025503 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024839 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.023604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130727 3.557268
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130643 3.554967
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.017921976143711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8330 %
Double Excitation Contribution (+/-): 0.1837 % / 0.9833 %
||T1||/||T2|| : 9.2027
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 | | 0.984795 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025138 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038647 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021606
*******************************************************************************
--------------------------
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= 0.806167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0726613960 1.9772171632
2 0.0983170702 2.6753435714
3 0.7262939455 19.7634635997
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.075903235367676
@@ 8 2 -109.050247561156468
@@ 8 3 -108.422270685870444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution : 2.0733 %
||T1||/||T2|| : 6.8725
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 | | -0.697875 |
| 7 2 | 1 1 | 7 | | 0.697875 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007848 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007848 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007256 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007636 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007256 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007636 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010062 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010062 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012613 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.010485 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009523 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.009484 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.007921 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009523 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014102 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013383 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012617 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012617 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013383 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006102 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012613 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006102 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.009484 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.007921 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009523 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.010485 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009523 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014102 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006486 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006486 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014786 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023747 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007337 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008942 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008273 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023747 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008273 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006830 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007527 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005830 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007905 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007337 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008703 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008703 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006716 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007602 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024969 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007602 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008735 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006716 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024969 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008735 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008752 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006361 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014786 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007337 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007337 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008942 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023747 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005830 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008273 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023747 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008273 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007905 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006830 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007527 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006716 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007602 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006716 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008703 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008735 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007602 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008703 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024969 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024969 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008735 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008752 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006361 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012613 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006852 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009523 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007448 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017123 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006489 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.005851 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009523 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006367 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017889 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006313 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006379 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005898 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.020195 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006287 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014102 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.005767 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010350 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007973 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006911 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006099 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005934 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009213 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012613 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.005851 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009523 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007448 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006489 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006852 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009523 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.020195 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006287 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014102 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.005767 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010350 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007973 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005934 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009213 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005898 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017889 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006313 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017123 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006367 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006911 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006099 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.005760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6137 %
Double Excitation Contribution : 3.3863 %
||T1||/||T2|| : 5.3414
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 | | 0.693718 |
| 7 2 | 1 1 | 7 | | 0.693718 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.038519 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073169 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.038519 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9456 %
Double Excitation Contribution : 99.0544 %
||T1||/||T2|| : 0.0977
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 | | -0.033459 |
| 6 3 | 2 1 | 16 | | -0.028695 |
| 7 2 | 1 1 | 7 | | -0.033459 |
| 7 2 | 2 1 | 8 | | -0.028695 |
| 8 1 | 1 2 | 4 | | -0.071325 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.676476 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.676474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.019448
Printed all double excitations greater than 0.199052
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= 0.726294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086683 2.358751
2 0.111018 3.020958
3 0.737770 20.075747
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= 0.737770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084880 2.309691
2 0.109375 2.976242
3 0.736243 20.034189
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= 0.736243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085120 2.316223
2 0.109594 2.982199
3 0.736448 20.039775
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= 0.736448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085088 2.315373
2 0.109567 2.981467
3 0.736421 20.039027
Converged root to diff. 0.000027 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.412143923497581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8834 %
Double Excitation Contribution : 2.1166 %
||T1||/||T2|| : 6.8004
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 | | -0.697555 |
| 7 2 | 1 1 | 7 | | 0.697555 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007944 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007944 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007903 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008016 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007903 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008016 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010193 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010193 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012670 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.013981 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009408 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012368 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.009639 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009408 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014160 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013688 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012825 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012825 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013688 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006088 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012670 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006088 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012368 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.009639 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009408 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.013981 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009408 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014160 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006529 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006529 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014869 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023848 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007416 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008983 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008296 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023848 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008296 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006742 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007556 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005863 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007839 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007416 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008923 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008923 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006740 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007591 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025068 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007591 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008763 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006740 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025068 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008763 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008791 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006404 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014869 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007416 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007416 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008983 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023848 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005863 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008296 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023848 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008296 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007839 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006742 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007556 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006740 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007591 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006740 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008923 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008763 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007591 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008923 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025068 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025068 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008763 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008791 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006404 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012670 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.006316 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009408 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007457 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017283 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006162 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009408 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006346 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018146 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006291 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006373 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005937 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.018985 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006033 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014160 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010353 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008012 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006899 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006153 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005943 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009258 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012670 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009408 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007457 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006162 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.006316 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009408 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.018985 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006033 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014160 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010353 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008012 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005943 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009258 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005937 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018146 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006291 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017283 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006346 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006899 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006153 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.005819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5391 %
Double Excitation Contribution : 3.4609 %
||T1||/||T2|| : 5.2815
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 | | 0.693300 |
| 7 2 | 1 1 | 7 | | 0.693300 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.038896 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073086 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.038896 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9667 %
Double Excitation Contribution : 99.0333 %
||T1||/||T2|| : 0.0988
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 | | -0.032621 |
| 6 3 | 2 1 | 16 | | -0.029788 |
| 7 2 | 1 1 | 7 | | -0.032621 |
| 7 2 | 2 1 | 8 | | -0.029788 |
| 8 1 | 1 2 | 4 | | -0.072614 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673333 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.019664
Printed all double excitations greater than 0.199031
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= 0.109567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137479 3.741004
2 0.158546 4.314267
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= 0.158546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135188 3.678641
2 0.156349 4.254483
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= 0.156349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135292 3.681490
2 0.156450 4.257215
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= 0.156450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135288 3.681364
2 0.156445 4.257094
Converged root to diff. 0.000004 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.992119314160703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5079 %
Double Excitation Contribution : 2.4921 %
||T1||/||T2|| : 6.2552
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 | | -0.695333 |
| 7 2 | 1 1 | 7 | | 0.695333 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008505 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008505 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010811 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009639 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010811 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009639 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010847 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010847 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012820 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027482 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011845 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009024 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023414 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015985 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006812 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009024 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014304 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014881 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013572 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013572 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014881 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023414 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015985 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006812 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009024 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027482 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011845 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009024 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014304 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006794 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006794 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015155 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024134 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007702 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009121 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008371 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024134 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008371 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007609 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007448 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007702 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.006702 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009777 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009777 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006823 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007495 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025333 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007495 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008852 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006823 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025333 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008852 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008908 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006579 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015155 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007702 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007702 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009121 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024134 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008371 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024134 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008371 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007448 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007609 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.006702 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006823 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007495 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006823 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009777 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008852 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007495 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009777 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025333 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025333 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008852 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008908 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006579 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012820 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007382 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012759 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009024 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007453 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011450 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008620 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009024 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018964 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013363 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014304 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010256 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008085 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006804 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009421 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012820 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011450 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008620 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009024 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007453 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007382 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012759 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009024 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013363 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014304 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010256 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008085 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009421 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018964 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.006315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0665 %
Double Excitation Contribution : 3.9335 %
||T1||/||T2|| : 4.9420
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 | | 0.690772 |
| 7 2 | 1 1 | 7 | | 0.690772 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071413 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039666
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136296 3.708814
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136251 3.707581
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.012313550118890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4980 %
Double Excitation Contribution : 2.5020 %
||T1||/||T2|| : 6.2425
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 | | -0.695276 |
| 7 2 | 1 1 | 7 | | 0.695276 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008517 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008517 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010872 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009672 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010872 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009672 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010860 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010860 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012820 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027728 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011974 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009017 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023617 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016101 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006867 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009017 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014305 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014898 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013580 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013580 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014898 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023617 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016101 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006867 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009017 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027728 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011974 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009017 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014305 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006800 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006800 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015159 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024136 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007707 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009123 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008371 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024136 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008371 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007608 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007441 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007707 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.006722 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009790 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009790 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006824 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007492 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025335 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007492 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008853 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006824 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025335 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008853 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008912 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006581 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015159 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007707 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007707 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009123 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024136 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008371 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024136 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008371 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007441 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007608 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.006722 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006824 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007492 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006824 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009790 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008853 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007492 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009790 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025335 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025335 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008853 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008912 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006581 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012820 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007610 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012883 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009017 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007452 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011720 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008755 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009017 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018972 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013248 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014305 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010253 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008083 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006800 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009423 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012820 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011720 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008755 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009017 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007452 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007610 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012883 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009017 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013248 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014305 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010253 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008083 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009423 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018972 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006327
*******************************************************************************
--------------------------
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= 0.723899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0637391685 1.7344310031
2 0.0939553381 2.5566548043
3 0.6037274401 16.4282593309
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084825462854070
@@ 8 2 -109.054609293220892
@@ 8 3 -108.544837191238670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3893 %
Double Excitation Contribution (+/-): 0.1077 % / 0.5030 %
||T1||/||T2|| : 12.7573
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 | | 0.701091 |
| 7 2 | 1 1 | 7 | | 0.701091 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004550 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004550 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006594 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005186 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006594 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005186 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006121 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006121 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011282 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004785 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003674 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007254 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007254 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003674 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003170 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003170 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007332 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011282 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003594 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004785 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003720 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003720 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007623 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012491 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003725 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003373 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004474 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004274 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003790 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006221 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004024 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003683 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003210 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003794 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003548 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003357 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003587 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005748 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004715 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007929 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014455 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003632 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003343 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003483 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012775 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004176 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003844 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004441 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003305 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005725 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004075 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004425 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004535 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003134 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007623 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003790 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003548 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004474 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006221 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012491 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004274 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003210 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003794 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004024 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003683 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003725 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003373 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003357 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005748 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003587 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003483 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003844 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003305 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004715 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004075 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007929 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014455 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003343 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004176 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005725 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004441 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012775 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004425 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003632 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004535 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003134 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005905 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006559 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006470 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003838 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005421 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004909 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009191 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003152 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007076 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007303 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004380 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005351 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004173 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003560 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003271 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004820 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005905 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006559 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007332 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003594 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004909 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003838 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006470 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007076 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007303 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004380 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005351 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004173 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004820 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009191 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003152 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005421 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003560 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.003126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.1231 % / 0.9555 %
||T1||/||T2|| : 9.5767
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 | | 0.700676 |
| 7 2 | 1 1 | 7 | | -0.700676 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021615 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037568 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021615 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7797 %
Double Excitation Contribution (+/-): 0.7319 % / 97.4884 %
||T1||/||T2|| : 0.1346
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 | | 0.034762 |
| 8 1 | 1 2 | 4 | | -0.121261 |
| 8 1 | 3 2 | 6 | | -0.028452 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682873 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.026681
Printed all double excitations greater than 0.198212
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= 0.603727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073642 2.003901
2 0.104023 2.830613
3 0.611249 16.632920
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= 0.611249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073110 1.989424
2 0.103474 2.815682
3 0.610806 16.620881
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= 0.610806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073140 1.990250
2 0.103506 2.816528
3 0.610832 16.621576
Converged root to diff. -0.000026 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.537732922505654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3838 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5117 %
||T1||/||T2|| : 12.6997
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 | | 0.700863 |
| 7 2 | 1 1 | 7 | | 0.700863 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004626 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004626 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006898 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005351 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006898 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005351 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006195 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006195 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003919 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003206 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012142 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005276 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003749 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007301 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007301 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003749 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003172 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003172 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006927 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012142 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003462 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005276 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003919 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003206 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003756 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003756 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007652 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012505 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003773 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003386 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004485 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004280 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003797 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006234 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004038 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003688 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003221 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003758 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003567 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003517 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003600 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005873 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004793 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007255 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014509 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003649 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003495 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012783 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004184 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003835 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004453 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005732 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004080 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004431 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004552 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003153 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007652 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003797 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003567 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004485 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006234 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012505 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004280 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003221 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003758 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004038 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003688 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003773 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003386 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003517 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005873 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003600 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003495 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003835 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004793 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004080 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007255 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014509 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004184 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005732 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004453 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012783 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004431 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003649 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004552 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003153 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005918 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006575 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005482 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003837 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005441 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004883 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009205 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006495 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007314 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004362 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005338 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004175 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003553 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003278 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004835 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005918 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006575 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006927 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003462 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004883 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003837 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005482 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006495 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007314 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004362 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005338 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004175 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004835 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009205 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005441 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003553 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9177 %
Double Excitation Contribution (+/-): 0.1199 % / 0.9624 %
||T1||/||T2|| : 9.5600
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 | | 0.700474 |
| 7 2 | 1 1 | 7 | | -0.700474 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021371 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037246 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021371 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8361 %
Double Excitation Contribution (+/-): 0.7318 % / 97.4320 %
||T1||/||T2|| : 0.1368
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 | | 0.035718 |
| 8 1 | 1 2 | 4 | | -0.123041 |
| 8 1 | 3 2 | 6 | | -0.028632 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682314 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.027101
Printed all double excitations greater than 0.198155
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= 0.103506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095926 2.610266
2 0.127523 3.470087
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= 0.127523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095226 2.591218
2 0.126764 3.449436
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= 0.126764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095247 2.591814
2 0.126788 3.450069
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.021776908618691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3669 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5357 %
||T1||/||T2|| : 12.5284
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 | | 0.700226 |
| 7 2 | 1 1 | 7 | | 0.700226 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004852 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004852 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007631 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005742 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007631 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005742 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006381 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006381 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006027 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004402 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013956 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006314 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003908 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007354 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007354 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003908 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005903 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013956 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006314 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006027 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004402 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003861 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003861 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007706 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012485 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003859 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003382 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004503 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004288 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003787 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006250 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004061 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003683 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003231 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003648 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003596 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003909 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003638 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006161 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004951 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005563 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014504 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003661 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003521 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012744 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004194 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003801 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004472 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005730 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004438 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004583 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003193 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007706 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003787 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003596 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004503 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006250 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012485 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004288 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003231 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003648 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004061 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003683 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003859 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003382 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003909 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006161 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003638 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003521 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003801 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004951 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005563 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014504 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004194 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005730 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004472 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012744 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004438 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003661 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004583 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003193 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005929 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006586 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003212 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003552 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003824 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005428 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004979 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003418 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004837 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009139 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005050 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007312 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004292 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005274 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004147 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003526 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003268 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004865 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005929 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006586 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005903 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004979 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003418 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004837 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003824 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003212 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003552 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005050 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007312 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004292 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005274 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004147 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004865 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009139 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005428 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003526 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9134 %
Double Excitation Contribution (+/-): 0.1130 % / 0.9736 %
||T1||/||T2|| : 9.5410
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 | | 0.699928 |
| 7 2 | 1 1 | 7 | | -0.699928 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036032 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020848
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.095247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096162 2.616690
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096136 2.616003
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.052428289381737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5366 %
||T1||/||T2|| : 12.5216
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 | | 0.700196 |
| 7 2 | 1 1 | 7 | | 0.700196 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004861 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004861 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007660 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005759 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007660 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005759 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006388 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006388 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006107 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004449 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014020 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006354 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003911 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007351 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007351 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003911 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005860 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014020 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006354 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006107 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004449 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003866 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003866 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007708 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012482 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003860 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003380 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004503 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004288 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003786 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006250 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004061 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003682 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003231 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003645 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003597 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003926 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003639 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006172 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004954 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005497 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014494 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003658 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003522 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012740 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004194 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003799 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004473 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003325 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005729 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004438 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004585 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003193 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007708 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003786 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003597 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004503 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006250 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012482 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004288 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003231 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003645 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004061 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003682 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003860 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003380 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003926 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006172 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003639 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003522 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003799 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003325 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004954 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005497 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014494 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004194 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005729 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004473 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012740 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004438 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003658 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004585 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003193 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005929 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006585 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003601 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003824 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005424 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005070 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003466 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004836 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009131 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004996 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007311 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004289 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005271 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004143 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003525 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003265 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004867 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005929 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006585 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005860 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005070 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003466 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004836 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003824 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003601 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004996 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007311 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004289 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005271 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004143 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004867 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009131 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005424 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003525 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003184
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5914073733
Total MP2 energy: -109.2112199820
Total CC2 energy: -109.2637711120
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6055610 | 16.47815 | 132905.266 | 82.45 |
| ^1Ag | 2 | 0.6272204 | 17.06753 | 137658.962 | 90.56 |
| ^1Ag | 3 | 0.6922861 | 18.83806 | 151939.242 | 57.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5533608 | 15.05771 | 121448.651 | 95.08 |
| ^3Ag | 2 | 0.6116641 | 16.64423 | 134244.743 | 96.87 |
| ^3Ag | 3 | 0.7060669 | 19.21306 | 154963.777 | 89.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4545385 | 12.36862 | 99759.669 | 77.16 |
| ^1B3u | 2 | 0.6618390 | 18.00956 | 145256.878 | 94.43 |
| ^1B3u | 3 | 0.7375448 | 20.06962 | 161872.374 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3967207 | 10.79532 | 87070.121 | 94.86 |
| ^3B3u | 2 | 0.6399072 | 17.41276 | 140443.390 | 98.28 |
| ^3B3u | 3 | 0.7202672 | 19.59947 | 158080.381 | 93.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4545390 | 12.36864 | 99759.787 | 77.16 |
| ^1B2u | 2 | 0.6618392 | 18.00956 | 145256.924 | 94.43 |
| ^1B2u | 3 | 0.7375438 | 20.06959 | 161872.161 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3967205 | 10.79531 | 87070.081 | 94.86 |
| ^3B2u | 2 | 0.6399075 | 17.41277 | 140443.461 | 98.28 |
| ^3B2u | 3 | 0.7202658 | 19.59943 | 158080.067 | 93.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7097765 | 19.31400 | 155777.941 | 55.08 |
| ^1B1g | 2 | 0.7186355 | 19.55507 | 157722.263 | 56.14 |
| ^1B1g | 3 | 0.8582925 | 23.35533 | 188373.435 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7147635 | 19.44970 | 156872.455 | 85.66 |
| ^3B1g | 2 | 0.7175886 | 19.52658 | 157492.497 | 82.88 |
| ^3B1g | 3 | 0.8587238 | 23.36706 | 188468.090 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2804292 | 7.63087 | 61547.092 | 96.79 |
| ^1B1u | 2 | 0.3479824 | 9.46908 | 76373.313 | 95.72 |
| ^1B1u | 3 | 0.5001587 | 13.61001 | 109772.155 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1574484 | 4.28439 | 34555.920 | 99.28 |
| ^3B1u | 2 | 0.2061409 | 5.60938 | 45242.698 | 99.24 |
| ^3B1u | 3 | 0.3488843 | 9.49363 | 76571.255 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2419174 | 6.58291 | 53094.738 | 93.61 |
| ^1B2g | 2 | 0.4297859 | 11.69507 | 94327.095 | 97.10 |
| ^1B2g | 3 | 0.6701613 | 18.23602 | 147083.412 | 80.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2068890 | 5.62973 | 45406.877 | 98.23 |
| ^3B2g | 2 | 0.3850597 | 10.47801 | 84510.845 | 99.18 |
| ^3B2g | 3 | 0.6562002 | 17.85612 | 144019.292 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2419174 | 6.58291 | 53094.738 | 93.61 |
| ^1B3g | 2 | 0.4297859 | 11.69507 | 94327.095 | 97.10 |
| ^1B3g | 3 | 0.6701613 | 18.23602 | 147083.412 | 80.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2068890 | 5.62973 | 45406.877 | 98.23 |
| ^3B3g | 2 | 0.3850597 | 10.47801 | 84510.845 | 99.18 |
| ^3B3g | 3 | 0.6562002 | 17.85612 | 144019.292 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2495992 | 6.79194 | 54780.681 | 97.36 |
| ^1Au | 2 | 0.2804293 | 7.63087 | 61547.124 | 96.79 |
| ^1Au | 3 | 0.8741834 | 23.78774 | 191861.080 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2061397 | 5.60935 | 45242.424 | 99.24 |
| ^3Au | 2 | 0.2459806 | 6.69347 | 53986.510 | 99.01 |
| ^3Au | 3 | 0.8704676 | 23.68663 | 191045.563 | 97.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6582101580
2 ^1Ag -108.6365507236
3 ^1Ag -108.5714849821
1 ^3Ag -108.7104103350
2 ^3Ag -108.6521070521
3 ^3Ag -108.5577041852
1 ^1B3u -108.8092326106
2 ^1B3u -108.6019320713
3 ^1B3u -108.5262263002
1 ^3B3u -108.8670504482
2 ^3B3u -108.6238639371
3 ^3B3u -108.5435038905
1 ^1B2u -108.8092320747
2 ^1B2u -108.6019318646
3 ^1B2u -108.5262272697
1 ^3B2u -108.8670506291
2 ^3B2u -108.6238636130
3 ^3B2u -108.5435053253
1 ^1B1g -108.5539945801
2 ^1B1g -108.5451355997
3 ^1B1g -108.4054785835
1 ^3B1g -108.5490076091
2 ^3B1g -108.5461824871
3 ^3B1g -108.4050473015
1 ^1B1u -108.9833419251
2 ^1B1u -108.9157886926
3 ^1B1u -108.7636123692
1 ^3B1u -109.1063227534
2 ^3B1u -109.0576302114
3 ^3B1u -108.9148868021
1 ^1B2g -109.0218536836
2 ^1B2g -108.8339852420
3 ^1B2g -108.5936097704
1 ^3B2g -109.0568821552
2 ^3B2g -108.8787113670
3 ^3B2g -108.6075709301
1 ^1B3g -109.0218536836
2 ^1B3g -108.8339852420
3 ^1B3g -108.5936097704
1 ^3B3g -109.0568821552
2 ^3B3g -108.8787113670
3 ^3B3g -108.6075709301
1 ^1Au -109.0141719598
2 ^1Au -108.9833417803
3 ^1Au -108.3895877023
1 ^3Au -109.0576314567
2 ^3Au -109.0177904714
3 ^3Au -108.3933034682
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.2637711120
Total CCSD energy: -109.0908481482
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2562879 | 6.97395 | 56248.691 | 0.94 |
| ^1Ag | 2 | 0.3191716 | 8.68510 | 70050.079 | 0.03 |
| ^1Ag | 3 | 0.3897554 | 10.60578 | 85541.426 | 5.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4463116 | 12.14476 | 97954.080 | 8.91 |
| ^3Ag | 2 | 0.4624811 | 12.58475 | 101502.874 | 11.05 |
| ^3Ag | 3 | 0.5578806 | 15.18070 | 122440.644 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3545370 | 9.64744 | 77811.886 | 20.22 |
| ^1B3u | 2 | 0.4035186 | 10.98030 | 88562.092 | 0.04 |
| ^1B3u | 3 | 0.4520406 | 12.30065 | 99211.433 | 10.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3250894 | 8.84613 | 71348.883 | 1.94 |
| ^3B3u | 2 | 0.3610898 | 9.82575 | 79250.041 | 75.02 |
| ^3B3u | 3 | 0.4064698 | 11.06061 | 89209.807 | 71.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3545370 | 9.64744 | 77811.872 | 20.22 |
| ^1B2u | 2 | 0.4035186 | 10.98030 | 88562.106 | 0.04 |
| ^1B2u | 3 | 0.4520407 | 12.30065 | 99211.466 | 10.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3250894 | 8.84613 | 71348.883 | 1.94 |
| ^3B2u | 2 | 0.3610898 | 9.82575 | 79250.041 | 75.02 |
| ^3B2u | 3 | 0.4064698 | 11.06061 | 89209.807 | 71.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3191715 | 8.68510 | 70050.043 | 0.02 |
| ^1B1g | 2 | 0.3897539 | 10.60574 | 85541.094 | 3.14 |
| ^1B1g | 3 | 0.3969339 | 10.80112 | 87116.918 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2552859 | 6.94668 | 56028.788 | 0.19 |
| ^3B1g | 2 | 0.3157834 | 8.59290 | 69306.453 | 0.67 |
| ^3B1g | 3 | 0.4133826 | 11.24871 | 90726.997 | 7.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1864860 | 5.07454 | 40928.942 | 94.90 |
| ^1B1u | 2 | 0.2885106 | 7.85077 | 63320.768 | 95.19 |
| ^1B1u | 3 | 0.5711012 | 15.54045 | 125342.217 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0295470 | 0.80401 | 6484.806 | 99.43 |
| ^3B1u | 2 | 0.1048684 | 2.85361 | 23015.952 | 99.31 |
| ^3B1u | 3 | 0.2856163 | 7.77201 | 62685.530 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1852328 | 5.04044 | 40653.908 | 94.56 |
| ^1B2g | 2 | 0.3384095 | 9.20859 | 74272.289 | 95.89 |
| ^1B2g | 3 | 0.5743366 | 15.62849 | 126052.316 | 54.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1403986 | 3.82044 | 30813.928 | 98.83 |
| ^3B2g | 2 | 0.2899609 | 7.89024 | 63639.054 | 99.07 |
| ^3B2g | 3 | 0.5865532 | 15.96092 | 128733.549 | 86.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1852328 | 5.04044 | 40653.908 | 94.56 |
| ^1B3g | 2 | 0.3384095 | 9.20859 | 74272.289 | 95.89 |
| ^1B3g | 3 | 0.5743366 | 15.62849 | 126052.316 | 54.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1403986 | 3.82044 | 30813.928 | 98.83 |
| ^3B3g | 2 | 0.2899609 | 7.89024 | 63639.054 | 99.07 |
| ^3B3g | 3 | 0.5865532 | 15.96092 | 128733.549 | 86.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1630885 | 4.43786 | 35793.783 | 96.54 |
| ^1Au | 2 | 0.1864860 | 5.07454 | 40928.952 | 94.90 |
| ^1Au | 3 | 0.8061675 | 21.93693 | 176933.309 | 77.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1048683 | 2.85361 | 23015.934 | 99.31 |
| ^3Au | 2 | 0.1451827 | 3.95062 | 31863.930 | 98.88 |
| ^3Au | 3 | 0.7238987 | 19.69829 | 158877.401 | 3.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8345602508
2 ^1Ag -108.7716765031
3 ^1Ag -108.7010927277
1 ^3Ag -108.6445365184
2 ^3Ag -108.6283670210
3 ^3Ag -108.5329675182
1 ^1B3u -108.7363111072
2 ^1B3u -108.6873295630
3 ^1B3u -108.6388075960
1 ^3B3u -108.7657587132
2 ^3B3u -108.7297583892
3 ^3B3u -108.6843783550
1 ^1B2u -108.7363111706
2 ^1B2u -108.6873295007
3 ^1B2u -108.6388074462
1 ^3B2u -108.7657587130
2 ^3B2u -108.7297583892
3 ^3B2u -108.6843783538
1 ^1B1g -108.7716766638
2 ^1B1g -108.7010942433
3 ^1B1g -108.6939142604
1 ^3B1g -108.8355622027
2 ^3B1g -108.7750647085
3 ^3B1g -108.6774655288
1 ^1B1u -108.9043621661
2 ^1B1u -108.8023374993
3 ^1B1u -108.5197469795
1 ^3B1u -109.0613011977
2 ^3B1u -108.9859797524
3 ^3B1u -108.8052318573
1 ^1B2g -108.9056153107
2 ^1B2g -108.7524386964
3 ^1B2g -108.5165115299
1 ^3B2g -108.9504495604
2 ^3B2g -108.8008872824
3 ^3B2g -108.5042949345
1 ^1B3g -108.9056153107
2 ^1B3g -108.7524386964
3 ^1B3g -108.5165115299
1 ^3B3g -108.9504495604
2 ^3B3g -108.8008872824
3 ^3B3g -108.5042949345
1 ^1Au -108.9277596697
2 ^1Au -108.9043621196
3 ^1Au -108.2846806670
1 ^3Au -108.9859798359
2 ^3Au -108.9456654014
3 ^3Au -108.3669494372
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.0908481482
Total CC3 energy: -109.1485646313
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1964164 | 5.34476 | 43108.422 | 0.71 |
| ^1Ag | 2 | 0.2673906 | 7.27607 | 58685.443 | 0.02 |
| ^1Ag | 3 | 0.3223603 | 8.77187 | 70749.901 | 1.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3658445 | 9.95513 | 80293.577 | 5.52 |
| ^3Ag | 2 | 0.3786994 | 10.30494 | 83114.913 | 3.46 |
| ^3Ag | 3 | 0.5404814 | 14.70725 | 118621.946 | 82.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2788047 | 7.58666 | 61190.548 | 8.46 |
| ^1B3u | 2 | 0.3279327 | 8.92350 | 71972.904 | 0.03 |
| ^1B3u | 3 | 0.3727149 | 10.14209 | 81801.470 | 1.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2448685 | 6.66321 | 53742.420 | 2.01 |
| ^3B3u | 2 | 0.2877499 | 7.83007 | 63153.802 | 19.31 |
| ^3B3u | 3 | 0.3485339 | 9.48409 | 76494.357 | 5.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2788047 | 7.58666 | 61190.548 | 8.46 |
| ^1B2u | 2 | 0.3279327 | 8.92350 | 71972.904 | 0.03 |
| ^1B2u | 3 | 0.3727149 | 10.14209 | 81801.470 | 1.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2448685 | 6.66321 | 53742.415 | 2.01 |
| ^3B2u | 2 | 0.2877508 | 7.83010 | 63154.011 | 19.30 |
| ^3B2u | 3 | 0.3068202 | 8.34900 | 67339.249 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2673904 | 7.27606 | 58685.406 | 0.02 |
| ^1B1g | 2 | 0.3223574 | 8.77179 | 70749.261 | 0.59 |
| ^1B1g | 3 | 0.3329292 | 9.05947 | 73069.520 | 0.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1994486 | 5.42727 | 43773.915 | 0.19 |
| ^3B1g | 2 | 0.2510556 | 6.83157 | 55100.331 | 0.55 |
| ^3B1g | 3 | 0.3490491 | 9.49811 | 76607.429 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1564486 | 4.25718 | 34336.499 | 96.07 |
| ^1B1u | 2 | 0.2053281 | 5.58726 | 45064.314 | 96.41 |
| ^1B1u | 3 | 0.4424443 | 12.03952 | 97105.309 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0393223 | 1.07001 | 8630.251 | 99.37 |
| ^3B1u | 2 | 0.0961387 | 2.61607 | 21099.995 | 99.37 |
| ^3B1u | 3 | 0.2762191 | 7.51630 | 60623.075 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1695641 | 4.61407 | 37215.022 | 94.78 |
| ^1B2g | 2 | 0.3129214 | 8.51502 | 68678.307 | 95.92 |
| ^1B2g | 3 | 0.5103135 | 13.88634 | 112000.872 | 36.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1306427 | 3.55497 | 28672.748 | 98.83 |
| ^3B2g | 2 | 0.2733620 | 7.43856 | 59996.028 | 99.05 |
| ^3B2g | 3 | 0.5166550 | 14.05890 | 113392.672 | 21.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1695641 | 4.61407 | 37215.022 | 94.78 |
| ^1B3g | 2 | 0.3129214 | 8.51502 | 68678.307 | 95.92 |
| ^1B3g | 3 | 0.5103135 | 13.88634 | 112000.872 | 36.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1306427 | 3.55497 | 28672.748 | 98.83 |
| ^3B3g | 2 | 0.2733620 | 7.43856 | 59996.028 | 99.05 |
| ^3B3g | 3 | 0.5166550 | 14.05890 | 113392.672 | 21.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1362511 | 3.70758 | 29903.656 | 97.50 |
| ^1Au | 2 | 0.1564453 | 4.25709 | 34335.778 | 96.07 |
| ^1Au | 3 | 0.7364207 | 20.03903 | 161625.662 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0961363 | 2.61600 | 21099.488 | 99.37 |
| ^3Au | 2 | 0.1267877 | 3.45007 | 27826.688 | 98.91 |
| ^3Au | 3 | 0.6108317 | 16.62158 | 134062.063 | 1.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9521482077
2 ^1Ag -108.8811740781
3 ^1Ag -108.8262043585
1 ^3Ag -108.7827201741
2 ^3Ag -108.7698652210
3 ^3Ag -108.6080832736
1 ^1B3u -108.8697599769
2 ^1B3u -108.8206319471
3 ^1B3u -108.7758497051
1 ^3B3u -108.9036961441
2 ^3B3u -108.8608147341
3 ^3B3u -108.8000306925
1 ^1B2u -108.8697599769
2 ^1B2u -108.8206319471
3 ^1B2u -108.7758497051
1 ^3B2u -108.9036961672
2 ^3B2u -108.8608137818
3 ^3B2u -108.8417444342
1 ^1B1g -108.8811742458
2 ^1B1g -108.8262072770
3 ^1B1g -108.8156354006
1 ^3B1g -108.9491159974
2 ^3B1g -108.8975090505
3 ^3B1g -108.7995155005
1 ^1B1u -108.9921160285
2 ^1B1u -108.9432365059
3 ^1B1u -108.7061202839
1 ^3B1u -109.1092423158
2 ^3B1u -109.0524259779
3 ^3B1u -108.8723455730
1 ^1B2g -108.9790005133
2 ^1B2g -108.8356432391
3 ^1B2g -108.6382511067
1 ^3B2g -109.0179219761
2 ^3B2g -108.8752026129
3 ^3B2g -108.6319095997
1 ^1B3g -108.9790005133
2 ^1B3g -108.8356432391
3 ^1B3g -108.6382511067
1 ^3B3g -109.0179219761
2 ^3B3g -108.8752026129
3 ^3B3g -108.6319095997
1 ^1Au -109.0123135501
2 ^1Au -108.9921193142
3 ^1Au -108.4121439235
1 ^3Au -109.0524282894
2 ^3Au -109.0217769086
3 ^3Au -108.5377329225
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9834.771 2360.893
Date and time (Linux) : Wed Oct 9 10:13:41 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 43 minutes 56 seconds
Total wall time used in DALTON: 39 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 10:13:41 2019
Host name : nazare087.cluster
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