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BSE-PES/Data/diatomics/N2/TZ/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 08:36:33 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 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 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.09 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 08:36:33 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.478560027 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 : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.591407373264
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.397858986168
@ Final gradient norm: 0.000000623841
Date and time (Linux) : Wed Oct 9 08:36:33 2019
Host name : nazare079.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 08:36:33 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2373712655481484
Iter. 1: Coupled cluster CC2 energy : -109.2339212567549538
Iter. 2: Coupled cluster CC2 energy : -109.2755640342093528
Iter. 3: Coupled cluster CC2 energy : -109.2899986757512920
Iter. 4: Coupled cluster CC2 energy : -109.2905177297172514
Iter. 5: Coupled cluster CC2 energy : -109.2906726327968130
Iter. 6: Coupled cluster CC2 energy : -109.2906606157853275
Iter. 7: Coupled cluster CC2 energy : -109.2906717622774835
Iter. 8: Coupled cluster CC2 energy : -109.2906752143627642
Iter. 9: Coupled cluster CC2 energy : -109.2906737296991793
Iter. 10: Coupled cluster CC2 energy : -109.2906741394657502
Iter. 11: Coupled cluster CC2 energy : -109.2906739678747812
Iter. 12: Coupled cluster CC2 energy : -109.2906739725984266
CC2 energy converged to within 0.10D-07 is -109.290673972598
Final 2-norm of the CC vector function: 1.97560834D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total MP2 energy: -109.2373712655
Total CC2 energy: -109.2906739726
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
2 7.02343184D-01 4.77805972D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 7.02343184D-01-4.77805972D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.62154700
2 0.70234318
3 0.70234318
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00477806
3 -0.00477806
==== 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 0.6039121585 16.4332857731
2 0.6274734588 17.0744213678
3 0.6923686681 18.8403098416
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.686761814130648
@@ 1 2 -108.663200513842213
@@ 1 3 -108.598305304534094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5487 %
Double Excitation Contribution : 17.4513 %
||T1||/||T2|| : 2.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.890613 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.086363 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.113792 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.122802 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.196660 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.122806 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.196659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.181713
Printed all double excitations greater than 0.083550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5093 %
Double Excitation Contribution : 9.4907 %
||T1||/||T2|| : 3.0882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.918704 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.069812 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.084823 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.084822 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.075307 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.082798 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.113755 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.113752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7834 %
Double Excitation Contribution : 42.2166 %
||T1||/||T2|| : 1.1699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.237282 |
| 2 2 | 1 1 | 40 | | 0.469573 |
| 3 3 | 1 1 | 47 | | 0.469571 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.270532 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.461045 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.270531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.152031
Printed all double excitations greater than 0.129949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.5522835329 15.0283994074
2 0.6119379328 16.6516782018
3 0.7062504108 19.2180512765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.738390439668350
@@ 1 2 -108.678736039806722
@@ 1 3 -108.584423561806986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0750 %
Double Excitation Contribution (+/-): 1.6223 % / 3.3027 %
||T1||/||T2|| : 4.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.266724 |
| 5 5 | 1 2 | 68 | | 0.918786 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.060692 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.068124 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.087158 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.060692 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.068124 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.087158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195013
Printed all double excitations greater than 0.044385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8661 %
Double Excitation Contribution (+/-): 1.2620 % / 1.8719 %
||T1||/||T2|| : 5.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.923477 |
| 5 5 | 1 2 | 68 | | 0.230633 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041359 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041359 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.043303 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.042213 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.043303 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.042213 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.041901 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054533 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1201 %
Double Excitation Contribution (+/-): 9.5074 % / 1.3725 %
||T1||/||T2|| : 2.8620
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 | 40 | | -0.635815 |
| 3 3 | 1 1 | 47 | | -0.635815 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.290170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
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 0.4530136860 12.3271294618
2 0.6624327138 18.0257110895
3 0.7373953777 20.0655489363
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.837660286608823
@@ 2 2 -108.628241258759772
@@ 2 3 -108.553278594931527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2446 %
Double Excitation Contribution : 22.7554 %
||T1||/||T2|| : 1.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.855034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.128194 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.265176 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219348 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.170382 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.126427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.175778
Printed all double excitations greater than 0.095405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4135 %
Double Excitation Contribution : 5.5865 %
||T1||/||T2|| : 4.1110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.969754 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063041 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.096609 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | -0.063216 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.104300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194333
Printed all double excitations greater than 0.047271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9565 %
Double Excitation Contribution : 13.0435 %
||T1||/||T2|| : 2.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.878608 |
| 6 5 | 1 2 | 46 | | 0.279876 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.160671 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.141391 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.117992 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.102060 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.083452 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.079555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186501
Printed all double excitations greater than 0.072232
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
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 0.3955966519 10.7647324871
2 0.6406205600 17.4321721920
3 0.7202588035 19.5992390332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895077320696814
@@ 2 2 -108.650053412562016
@@ 2 3 -108.570415169079453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8701 %
Double Excitation Contribution (+/-): 1.2911 % / 3.8388 %
||T1||/||T2|| : 4.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.961841 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.066747 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080402 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.078416 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.099677 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.045394 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.059691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2736 %
Double Excitation Contribution (+/-): 0.5498 % / 1.1766 %
||T1||/||T2|| : 7.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.978457 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.041596 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.045365 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | -0.028443 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | 0.029493 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.041608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3982 %
Double Excitation Contribution (+/-): 1.7654 % / 4.8364 %
||T1||/||T2|| : 3.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.920489 |
| 6 5 | 1 2 | 46 | | 0.202651 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.135710 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.097186 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.099469 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.058732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193286
Printed all double excitations greater than 0.051388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
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 0.4530142057 12.3271436026
2 0.6624327007 18.0257107327
3 0.7373946928 20.0655303014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.837659766944100
@@ 3 2 -108.628241271873307
@@ 3 3 -108.553279279752701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2446 %
Double Excitation Contribution : 22.7554 %
||T1||/||T2|| : 1.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.855034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.170382 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219342 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.265181 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.128194 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.126429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.175778
Printed all double excitations greater than 0.095405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4135 %
Double Excitation Contribution : 5.5865 %
||T1||/||T2|| : 4.1110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.969754 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063041 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | -0.063217 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.096609 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.104300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194333
Printed all double excitations greater than 0.047271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9569 %
Double Excitation Contribution : 13.0431 %
||T1||/||T2|| : 2.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.878609 |
| 7 5 | 1 2 | 46 | | 0.279880 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.141392 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.160664 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.102060 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.117992 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.079555 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.083452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186501
Printed all double excitations greater than 0.072230
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
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 0.3955964249 10.7647263108
2 0.6406208370 17.4321797289
3 0.7202567682 19.5991836497
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.895077547672116
@@ 3 2 -108.650053135585537
@@ 3 3 -108.570417204386004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8701 %
Double Excitation Contribution (+/-): 1.2910 % / 3.8389 %
||T1||/||T2|| : 4.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.961842 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.045394 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099674 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080401 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.066747 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.059700 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.078408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194803
Printed all double excitations greater than 0.045298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2737 %
Double Excitation Contribution (+/-): 0.5497 % / 1.1766 %
||T1||/||T2|| : 7.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.978456 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | -0.028442 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | 0.029493 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.045362 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.041606 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3979 %
Double Excitation Contribution (+/-): 1.7650 % / 4.8371 %
||T1||/||T2|| : 3.7612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.920483 |
| 7 5 | 1 2 | 46 | | -0.202648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099447 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.135744 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.058729 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.097167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.7099669285 19.3191828691
2 0.7188203013 19.5600953970
3 0.8582925062 23.3553271506
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.580707044050442
@@ 4 2 -108.571853671281858
@@ 4 3 -108.432381466402475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9827 %
Double Excitation Contribution : 45.0173 %
||T1||/||T2|| : 1.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.516057 |
| 3 2 | 1 1 | 10 | | -0.516062 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.337163 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.290888 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.337160 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.290885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.148301
Printed all double excitations greater than 0.134190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0328 %
Double Excitation Contribution : 43.9672 %
||T1||/||T2|| : 1.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.521117 |
| 3 2 | 1 1 | 10 | | -0.521129 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.311560 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.311560 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.311552 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.311553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.149710
Printed all double excitations greater than 0.132616
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 | 21 | | 0.008922 |
| 3 2 | 5 1 | 14 | | -0.008921 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.499957 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.499960 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.499965 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.499956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002523
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.7149403125 19.4545155300
2 0.7177566928 19.5311531382
3 0.8587238156 23.3670636767
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.575733660123248
@@ 4 2 -108.572917279755387
@@ 4 3 -108.431950156991689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6142 %
Double Excitation Contribution (+/-): 0.7587 % / 13.6271 %
||T1||/||T2|| : 2.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.644886 |
| 3 2 | 1 1 | 10 | | 0.644905 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.186415 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.156379 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.186408 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.156374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.185056
Printed all double excitations greater than 0.075857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8234 %
Double Excitation Contribution (+/-): 0.7582 % / 16.4183 %
||T1||/||T2|| : 2.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.633577 |
| 3 2 | 1 1 | 10 | | 0.633620 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.218097 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.157794 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.218084 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.157784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182015
Printed all double excitations greater than 0.082889
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 : 0.0195 %
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 | 18 | | 0.003589 |
| 2 3 | 5 1 | 21 | | 0.008188 |
| 3 2 | 2 1 | 11 | | 0.003590 |
| 3 2 | 5 1 | 14 | | 0.008188 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.456778 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.539795 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.456666 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.539662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002796
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805418795 7.6339328695
2 0.3480258756 9.4702658167
3 0.4997805503 13.5997205747
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.010132093119140
@@ 5 2 -108.942648096970828
@@ 5 3 -108.790893422304094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7823 %
Double Excitation Contribution : 3.2177 %
||T1||/||T2|| : 5.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.691970 |
| 7 3 | 1 1 | 51 | | 0.691970 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.044293 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.044293 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.047877 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7061 %
Double Excitation Contribution : 4.2939 %
||T1||/||T2|| : 4.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.650251 |
| 6 2 | 1 1 | 43 | | -0.503870 |
| 7 3 | 1 1 | 51 | | -0.503870 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.062606 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.068471 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.068471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0770 %
Double Excitation Contribution : 6.9230 %
||T1||/||T2|| : 3.6667
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 | | 0.224974 |
| 5 1 | 1 3 | 29 | | 0.825928 |
| 6 2 | 1 1 | 43 | | 0.278212 |
| 7 3 | 1 1 | 51 | | 0.278212 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.105832 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.055812 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.110613 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.110613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052623
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1574274803 4.2838196516
2 0.2062036236 5.6110860259
3 0.3486360309 9.4868689851
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.133246492300884
@@ 5 2 -109.084470349048374
@@ 5 3 -108.942037941740281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2782 %
Double Excitation Contribution (+/-): 0.2538 % / 0.4681 %
||T1||/||T2|| : 11.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692090 |
| 7 3 | 1 1 | 51 | | 0.692090 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.018221 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.018221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5684 %
||T1||/||T2|| : 11.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.697834 |
| 7 3 | 1 1 | 51 | | -0.697834 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.018377 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.018873 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.018377 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.018873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5014 %
Double Excitation Contribution (+/-): 0.4941 % / 1.0046 %
||T1||/||T2|| : 8.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964063 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044366 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044366 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036579 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024484
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417507603 6.5783728219
2 0.4297487616 11.6940586668
3 0.6688764454 18.2010539436
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.048923212287605
@@ 6 2 -108.860925210956708
@@ 6 3 -108.621797527242421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5907 %
Double Excitation Contribution : 6.4093 %
||T1||/||T2|| : 3.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956444 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.088098 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128830 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.107418 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.050703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0885 %
Double Excitation Contribution : 2.9115 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.968042 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.035371 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.039003 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | -0.037271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1937 %
Double Excitation Contribution : 19.8063 %
||T1||/||T2|| : 2.0122
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 | | -0.836431 |
| 6 1 | 1 3 | 17 | | 0.213500 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.106131 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.294742 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.206575 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.090995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.179102
Printed all double excitations greater than 0.089009
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2067895495 5.6270298818
2 0.3850713546 10.4783245773
3 0.6550289495 17.8242444133
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.083884423108373
@@ 6 2 -108.905602618033853
@@ 6 3 -108.635645023104203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2262 %
Double Excitation Contribution (+/-): 0.5534 % / 1.2205 %
||T1||/||T2|| : 7.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976990 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.033376 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.030859 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041138 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052418 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029282 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1778 %
Double Excitation Contribution (+/-): 0.1960 % / 0.6262 %
||T1||/||T2|| : 10.9830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.970748 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008632 |
| 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | 0.003845 |
| 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004157 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008527 |
| 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003680 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004914 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.004644 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008527 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004949 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015910 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004244 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.006787 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012671 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004813 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.006855 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.007165 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | -0.005817 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003907 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.007117 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.011981 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007630 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | 0.008133 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004176 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004086 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.017205 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003769 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005033 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005464 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | -0.004697 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004033 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007407 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.011255 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005567 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.005592 |
| 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.004453 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | -0.004710 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | -0.005003 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005122 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006526 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008271 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003653 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.007909 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.014198 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009012 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | 0.009779 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005259 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004020 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.008465 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.007676 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.013644 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.015771 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.008840 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.009833 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | 0.009822 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | 0.009856 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.004598 |
| 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.003889 |
| 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | 0.003832 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.013187 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004234 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004669 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004891 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008849 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006354 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.004690 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004841 |
| 6 1 1 1 | 7 13 1 3 | 7 39 | (-) 6549 | -0.003682 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005089 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004470 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005047 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005144 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005082 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003768 |
| 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003671 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | 0.004064 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006123 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004879 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005228 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004019 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005286 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (-) 6469 | 0.003997 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006771 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008315 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004716 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011007 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.012071 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.006949 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | -0.006659 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.007998 |
| 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.003829 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005670 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006926 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004970 |
| 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.004047 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008708 |
| 5 2 2 2 | 1 5 1 1 | 25 44 | (-) 6842 | 0.003727 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006263 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004699 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006263 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004467 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004982 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005082 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003768 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005289 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005966 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007331 |
| 7 2 1 3 | 4 2 1 1 | 4 18 | (+) 9846 | 0.003781 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004559 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007897 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005206 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004088 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006355 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004146 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005358 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009884 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004902 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.006752 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9217 %
Double Excitation Contribution (+/-): 0.7464 % / 3.3319 %
||T1||/||T2|| : 4.8498
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 | | -0.940094 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.061639 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.060058 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.109171 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.058701 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417507603 6.5783728219
2 0.4297487616 11.6940586668
3 0.6688764454 18.2010539436
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.048923212287605
@@ 7 2 -108.860925210956708
@@ 7 3 -108.621797527242421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5907 %
Double Excitation Contribution : 6.4093 %
||T1||/||T2|| : 3.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956444 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.088098 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.107418 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128830 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.050703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0885 %
Double Excitation Contribution : 2.9115 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.968042 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.035371 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.039003 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | -0.037271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1937 %
Double Excitation Contribution : 19.8063 %
||T1||/||T2|| : 2.0122
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 | | -0.836431 |
| 7 1 | 1 3 | 17 | | 0.213500 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.106131 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.206575 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.294742 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.090995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.179102
Printed all double excitations greater than 0.089009
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2067895495 5.6270298818
2 0.3850713546 10.4783245773
3 0.6550289495 17.8242444133
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.083884423108387
@@ 7 2 -108.905602618033853
@@ 7 3 -108.635645023104203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2262 %
Double Excitation Contribution (+/-): 0.5534 % / 1.2205 %
||T1||/||T2|| : 7.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976990 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.033376 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.030859 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041231 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052418 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041138 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1778 %
Double Excitation Contribution (+/-): 0.1960 % / 0.6262 %
||T1||/||T2|| : 10.9830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.970748 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008632 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008527 |
| 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003845 |
| 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004157 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008527 |
| 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003680 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004914 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | -0.004644 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004949 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015910 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004244 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007630 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | 0.008133 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.006787 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012671 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004813 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006855 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.007165 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | -0.005817 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003907 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.007117 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.011981 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004176 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004086 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.006752 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.011255 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.005592 |
| 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.004453 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | -0.005003 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.017205 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003769 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005033 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005464 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004033 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007407 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | -0.004697 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005122 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004020 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.007676 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.015771 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.009833 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | 0.009856 |
| 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.004598 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006526 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003653 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.007909 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.014198 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009012 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | 0.009779 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008271 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005259 |
| 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.003889 |
| 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | 0.003832 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004982 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005082 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003768 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005289 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.013187 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004470 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005089 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004716 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006263 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011007 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005047 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005144 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005082 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003768 |
| 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003671 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | 0.004064 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.012071 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.006949 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | -0.006659 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004879 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005228 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004019 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005286 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (-) 8307 | 0.003997 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006771 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.007998 |
| 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.003829 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005966 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006926 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006263 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004234 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004669 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004841 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004891 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008849 |
| 5 2 3 2 | 3 4 1 1 | 30 43 | (-) 8387 | -0.003682 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005670 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006123 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006354 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.004690 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007331 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008315 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008708 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004699 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004970 |
| 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.004047 |
| 3 3 5 3 | 7 2 1 1 | 48 48 | (+) 8680 | -0.003781 |
| 3 3 5 3 | 7 2 2 1 | 55 48 | (-) 8687 | 0.003727 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004467 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003934 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006355 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004146 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004088 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009884 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005567 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005358 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.008465 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004902 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | 0.004710 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004559 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.013644 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.008840 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | -0.009822 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005206 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9217 %
Double Excitation Contribution (+/-): 0.7464 % / 3.3319 %
||T1||/||T2|| : 4.8498
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 | | -0.940094 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.061639 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.058701 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.109171 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.060058 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497019204 6.7947348930
2 0.2805420871 7.6339385202
3 0.8744641566 23.7953801428
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.040972052233585
@@ 8 2 -109.010131885457781
@@ 8 3 -108.416209816009513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3515 %
Double Excitation Contribution : 2.6485 %
||T1||/||T2|| : 6.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.693025 |
| 7 2 | 1 1 | 10 | | 0.693028 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.039985 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.036659 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.036656 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.039987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7824 %
Double Excitation Contribution : 3.2176 %
||T1||/||T2|| : 5.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691972 |
| 7 2 | 1 1 | 10 | | 0.691969 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.042212 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.042209 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.047874 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.047874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2758 %
Double Excitation Contribution : 9.7242 %
||T1||/||T2|| : 3.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.666911 |
| 7 2 | 2 1 | 11 | | 0.667012 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.101886 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.118771 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.118783 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.101869 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.064744 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.064750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190027
Printed all double excitations greater than 0.062367
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2062022061 5.6110474540
2 0.2460248253 6.6946760452
3 0.8707474573 23.6942436109
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084471766539949
@@ 8 2 -109.044649147343435
@@ 8 3 -108.419926515282654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5684 %
||T1||/||T2|| : 11.4233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697832 |
| 7 2 | 1 1 | 10 | | 0.697837 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.020169 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.020169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0031 %
Double Excitation Contribution (+/-): 0.2290 % / 0.7678 %
||T1||/||T2|| : 9.9656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698752 |
| 7 2 | 1 1 | 10 | | -0.698751 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023320 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.023316 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023715 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3836 %
Double Excitation Contribution (+/-): 0.5435 % / 2.0728 %
||T1||/||T2|| : 6.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.690516 |
| 7 2 | 2 1 | 11 | | 0.690521 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.045498 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.054031 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.054034 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.045497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032351
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.2906739725984266
Iter. 1: Coupled cluster CCSD energy : -108.9522029667462419
Iter. 2: Coupled cluster CCSD energy : -109.0960637397043627
Iter. 3: Coupled cluster CCSD energy : -109.1020821245794394
Iter. 4: Coupled cluster CCSD energy : -109.1112700172912611
Iter. 5: Coupled cluster CCSD energy : -109.1151036004967665
Iter. 6: Coupled cluster CCSD energy : -109.1163673192178862
Iter. 7: Coupled cluster CCSD energy : -109.1167249966966750
Iter. 8: Coupled cluster CCSD energy : -109.1168631822890802
Iter. 9: Coupled cluster CCSD energy : -109.1168724005027713
Iter. 10: Coupled cluster CCSD energy : -109.1168627420702961
Iter. 11: Coupled cluster CCSD energy : -109.1168698881172503
Iter. 12: Coupled cluster CCSD energy : -109.1168669477402347
Iter. 13: Coupled cluster CCSD energy : -109.1168668415489833
Iter. 14: Coupled cluster CCSD energy : -109.1168666513534333
Iter. 15: Coupled cluster CCSD energy : -109.1168665670497262
Iter. 16: Coupled cluster CCSD energy : -109.1168664984946446
Iter. 17: Coupled cluster CCSD energy : -109.1168664676919633
Iter. 18: Coupled cluster CCSD energy : -109.1168664856807595
Iter. 19: Coupled cluster CCSD energy : -109.1168664693919084
Iter. 20: Coupled cluster CCSD energy : -109.1168664670005342
CCSD energy converged to within 0.10D-07 is -109.116866467001
Final 2-norm of the CC vector function: 8.76236199D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.2906739726
Total CCSD energy: -109.1168664670
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2586793473 7.0390231071
2 0.3214642309 8.7474866975
3 0.3922140806 10.6726880401
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858187119682484
@@ 1 2 -108.795402236072277
@@ 1 3 -108.724652386388499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9421 %
Double Excitation Contribution : 99.0579 %
||T1||/||T2|| : 0.0975
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 | 40 | | -0.060546 |
| 2 2 | 2 1 | 41 | | 0.021783 |
| 3 3 | 1 1 | 47 | | -0.060547 |
| 3 3 | 2 1 | 48 | | 0.021782 |
| 5 5 | 1 2 | 68 | | 0.026250 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.397587 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.397586 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.744223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.019412
Printed all double excitations greater than 0.199056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0253 %
Double Excitation Contribution : 99.9747 %
||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 | 44 | | -0.011244 |
| 3 3 | 5 1 | 51 | | -0.011244 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283512 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567026 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283514 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283513 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567025 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.003180
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7056 %
Double Excitation Contribution : 94.2944 %
||T1||/||T2|| : 0.2460
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 | 40 | | -0.158150 |
| 2 2 | 2 1 | 41 | | 0.054445 |
| 3 3 | 1 1 | 47 | | 0.158150 |
| 3 3 | 2 1 | 48 | | -0.054445 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.208303 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.208304 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.610774 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.610778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.047773
Printed all double excitations greater than 0.194211
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4485861417 12.2066498524
2 0.4654222701 12.6647842122
3 0.5573469526 15.1661820660
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.668280325323295
@@ 1 2 -108.651444196878089
@@ 1 3 -108.559519514380796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2095 %
Double Excitation Contribution (+/-): 66.4426 % / 24.3479 %
||T1||/||T2|| : 0.3185
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 | 40 | | 0.085640 |
| 3 3 | 1 1 | 47 | | 0.085640 |
| 5 5 | 1 2 | 68 | | 0.266191 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.233310 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.300160 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.233310 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.300160 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.734667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.060694
Printed all double excitations greater than 0.190568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9035 %
Double Excitation Contribution (+/-): 2.5551 % / 85.5415 %
||T1||/||T2|| : 0.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.334231 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.628330 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.628330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.069003
Printed all double excitations greater than 0.187720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2942 %
Double Excitation Contribution (+/-): 0.8831 % / 4.8227 %
||T1||/||T2|| : 4.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.257529 |
| 5 5 | 1 2 | 68 | | 0.906700 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.064542 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.077731 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.064542 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.077731 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.073463 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.061348 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.068899 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.061348 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.068899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047774
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565048245 9.7009897520
2 0.4060275402 11.0485713958
3 0.4542621502 12.3611019008
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.760361642508030
@@ 2 2 -108.710838926814176
@@ 2 3 -108.662604316811041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0321 %
Double Excitation Contribution : 78.9679 %
||T1||/||T2|| : 0.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.442592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.667479 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188002 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.506488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.091722
Printed all double excitations greater than 0.177728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0368 %
Double Excitation Contribution : 99.9632 %
||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 | 24 | | 0.009600 |
| 1 2 | 8 1 | 29 | | 0.006516 |
| 2 1 | 5 3 | 19 | | 0.009682 |
| 4 3 | 1 1 | 35 | | 0.009599 |
| 4 3 | 2 1 | 36 | | 0.006516 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.480591 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480611 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.480602 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.480604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.003834
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3843 %
Double Excitation Contribution : 87.6157 %
||T1||/||T2|| : 0.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.341533 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.264290 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.770940 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.354478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.070383
Printed all double excitations greater than 0.187207
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.72381069D-01 2.81657948D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.72381069D-01-2.81657948D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37238107
2 0.37238107
3 0.58978093
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00281658
2 -0.00281658
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3277706559 8.9190932517
2 0.3617832588 9.8446232555
3 0.4073964139 11.0858203434
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.789095811054523
@@ 2 2 -108.755083208216561
@@ 2 3 -108.709470053135604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9629 %
Double Excitation Contribution (+/-): 6.3733 % / 91.6638 %
||T1||/||T2|| : 0.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.124128 |
| 2 1 | 2 3 | 16 | | -0.042027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.623672 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.242474 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.028021
Printed all double excitations greater than 0.198027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4175 %
Double Excitation Contribution (+/-): 5.9339 % / 16.6486 %
||T1||/||T2|| : 1.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.868430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.169092 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.236930 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.299356 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.162666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.175974
Printed all double excitations greater than 0.095042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7354 %
Double Excitation Contribution (+/-): 15.2970 % / 14.9676 %
||T1||/||T2|| : 1.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.823439 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.381944 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.274093 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.110911 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.181916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.167015
Printed all double excitations greater than 0.110027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565047857 9.7009886974
2 0.4060275002 11.0485703068
3 0.4542622225 12.3611038694
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.760361681262921
@@ 3 2 -108.710838966837144
@@ 3 3 -108.662604244466465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0321 %
Double Excitation Contribution : 78.9679 %
||T1||/||T2|| : 0.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.442591 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188002 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.667479 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.506488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.091722
Printed all double excitations greater than 0.177728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0368 %
Double Excitation Contribution : 99.9632 %
||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 | 27 | | -0.009598 |
| 1 3 | 8 1 | 32 | | -0.006516 |
| 3 1 | 5 3 | 19 | | 0.009682 |
| 4 2 | 1 1 | 22 | | 0.009601 |
| 4 2 | 2 1 | 23 | | 0.006516 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480609 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.480592 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.480604 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.480605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.003834
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3841 %
Double Excitation Contribution : 87.6159 %
||T1||/||T2|| : 0.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | -0.341529 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.264290 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.354478 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.770942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.070382
Printed all double excitations greater than 0.187207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.72364979D-01 2.79929635D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.72364979D-01-2.79929635D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37236498
2 0.37236498
3 0.58978087
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00279930
2 -0.00279930
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3277706562 8.9190932593
2 0.3617832587 9.8446232533
3 0.4073964151 11.0858203757
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.789095810774185
@@ 3 2 -108.755083208298018
@@ 3 3 -108.709470051950305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9629 %
Double Excitation Contribution (+/-): 6.3733 % / 91.6638 %
||T1||/||T2|| : 0.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.124128 |
| 3 1 | 2 3 | 16 | | 0.042027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.623682 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.242474 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.028021
Printed all double excitations greater than 0.198027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4175 %
Double Excitation Contribution (+/-): 5.9339 % / 16.6486 %
||T1||/||T2|| : 1.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.868430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.299355 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.169094 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.236930 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.162667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.175974
Printed all double excitations greater than 0.095042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7354 %
Double Excitation Contribution (+/-): 15.2970 % / 14.9676 %
||T1||/||T2|| : 1.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.823439 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.274109 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.381944 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.181900 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.110895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.167015
Printed all double excitations greater than 0.110027
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3214640635 8.7474821407
2 0.3922123447 10.6726408030
3 0.3992858234 10.8651199498
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.795402403533856
@@ 4 2 -108.724654122319166
@@ 4 3 -108.717580643614340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7475 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 | 21 | | 0.009781 |
| 3 2 | 5 1 | 14 | | -0.009781 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.493167 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.493166 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.493166 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.493167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002767
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1766 %
Double Excitation Contribution : 96.8234 %
||T1||/||T2|| : 0.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.118004 |
| 2 3 | 2 1 | 18 | | 0.040629 |
| 3 2 | 1 1 | 10 | | -0.118004 |
| 3 2 | 2 1 | 11 | | 0.040629 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.199273 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.493122 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.418475 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493122 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.418475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.035646
Printed all double excitations greater than 0.196798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0088 %
Double Excitation Contribution : 99.9912 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.003325 |
| 2 3 | 5 1 | 21 | | -0.005278 |
| 3 2 | 1 1 | 10 | | -0.003325 |
| 3 2 | 5 1 | 14 | | -0.005278 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.449547 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.533212 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.449547 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.533212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576487086 7.0109780017
2 0.3181233614 8.6565770131
3 0.4157228621 11.3123945252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.859217758373021
@@ 4 2 -108.798743105605269
@@ 4 3 -108.701143604910257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1928 %
Double Excitation Contribution (+/-): 0.0669 % / 99.7404 %
||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 | 17 | | 0.028104 |
| 2 3 | 5 1 | 21 | | 0.009540 |
| 3 2 | 1 1 | 10 | | 0.028104 |
| 3 2 | 5 1 | 14 | | 0.009540 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.490214 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487065 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.490214 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.008781
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6787 %
Double Excitation Contribution (+/-): 0.1521 % / 99.1692 %
||T1||/||T2|| : 0.0827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.055957 |
| 3 2 | 1 1 | 10 | | 0.055957 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.494503 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.481528 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.494503 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.481528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.016476
Printed all double excitations greater than 0.199320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1411 %
Double Excitation Contribution (+/-): 9.2661 % / 83.5929 %
||T1||/||T2|| : 0.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.176269 |
| 2 3 | 2 1 | 18 | | -0.063651 |
| 3 2 | 1 1 | 10 | | -0.176268 |
| 3 2 | 2 1 | 11 | | 0.063651 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.274223 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.403073 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.193404 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.413780 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.403073 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.413779 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.193406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.053446
Printed all double excitations greater than 0.192727
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859144286 5.0589889465
2 0.2882518001 7.8437304807
3 0.5713529191 15.5473038019
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.930952038412670
@@ 5 2 -108.828614666938662
@@ 5 3 -108.545513547872531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9464 %
Double Excitation Contribution : 5.0536 %
||T1||/||T2|| : 4.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.684148 |
| 7 3 | 1 1 | 51 | | 0.684148 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.086120 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.046454 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.086120 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.046454 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061572 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.061572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||T1||/||T2|| : 4.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.689595 |
| 6 2 | 1 1 | 43 | | -0.470590 |
| 7 3 | 1 1 | 51 | | -0.470590 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.064577 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044552 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.051691 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044552 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.051691 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046554 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2533 %
Double Excitation Contribution : 7.7467 %
||T1||/||T2|| : 3.4509
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 | | 0.270695 |
| 5 1 | 1 3 | 29 | | 0.650987 |
| 5 1 | 2 3 | 30 | | 0.314137 |
| 6 2 | 1 1 | 43 | | 0.365725 |
| 7 3 | 1 1 | 51 | | 0.365725 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.097267 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084285 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084285 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.086827 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.086827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055666
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0292515490 0.7959751390
2 0.1042987382 2.8381130391
3 0.2852593927 7.7623029341
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.087614917983132
@@ 5 2 -109.012567728752117
@@ 5 3 -108.831607074305978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4337 %
Double Excitation Contribution (+/-): 0.1605 % / 0.4059 %
||T1||/||T2|| : 13.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692284 |
| 7 3 | 1 1 | 51 | | 0.692284 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005394 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008233 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006300 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005989 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003419 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008233 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006300 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005989 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003419 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005394 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005176 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003962 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003137 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005396 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003734 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003722 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006941 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004679 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004400 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003059 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003734 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003059 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003722 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004679 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004400 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003753 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009283 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005176 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008813 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003818 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003182 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003152 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007271 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003262 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006941 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003962 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003137 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005396 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004453 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004453 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003041 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003041 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003541 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011678 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005915 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004130 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011678 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004130 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004244 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005358 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003590 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003077 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003607 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008091 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003487 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003129 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004244 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006669 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006818 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004987 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003170 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003082 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004326 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012376 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003263 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012111 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004353 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003082 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007943 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004326 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004481 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003139 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012111 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011678 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004130 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003541 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011678 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005915 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004130 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005358 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003590 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003077 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003607 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008091 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004244 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003487 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003129 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004244 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003082 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012111 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006669 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006818 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004987 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003170 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003082 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007943 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012111 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004353 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004326 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004326 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012376 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003263 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004481 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003139 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009283 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007271 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003262 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008813 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003818 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003182 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003753 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.003010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3109 %
Double Excitation Contribution (+/-): 0.0863 % / 0.6028 %
||T1||/||T2|| : 12.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.697896 |
| 7 3 | 1 1 | 51 | | -0.697896 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.022054 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.022054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9694 %
Double Excitation Contribution (+/-): 0.1652 % / 0.8654 %
||T1||/||T2|| : 9.7993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.958546 |
| 5 1 | 2 3 | 30 | | -0.206642 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031151 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020304
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1848444450 5.0298732116
2 0.3380107127 9.1977393708
3 0.5749705746 15.6457452143
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.932022022013754
@@ 6 2 -108.778855754284805
@@ 6 3 -108.541895892420143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5985 %
Double Excitation Contribution : 5.4015 %
||T1||/||T2|| : 4.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.964401 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066692 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.114702 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.065046 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194524
Printed all double excitations greater than 0.046482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9276 %
Double Excitation Contribution : 4.0724 %
||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 | 25 | | 0.957830 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.043505 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052868 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
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 : 15.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7517 %
Double Excitation Contribution : 45.2483 %
||T1||/||T2|| : 1.1000
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 | | -0.711976 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.491702 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181300 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.321419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.147989
Printed all double excitations greater than 0.134534
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399590718 3.8084800770
2 0.2895859022 7.8800332458
3 0.5865714822 15.9614219698
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.976907395178529
@@ 6 2 -108.827280564827760
@@ 6 3 -108.530294984762961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8368 %
Double Excitation Contribution (+/-): 0.1529 % / 1.0103 %
||T1||/||T2|| : 9.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980888 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027301 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038618 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0730 %
Double Excitation Contribution (+/-): 0.1126 % / 0.8144 %
||T1||/||T2|| : 10.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.966166 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020996 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.021259 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.019509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3177 %
Double Excitation Contribution (+/-): 0.2896 % / 12.3927 %
||T1||/||T2|| : 2.6239
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 | | -0.913322 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.096391 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.131256 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.254873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.186888
Printed all double excitations greater than 0.071224
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1848444450 5.0298732116
2 0.3380107127 9.1977393708
3 0.5749705746 15.6457452143
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.932022022013754
@@ 7 2 -108.778855754284805
@@ 7 3 -108.541895892420143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5985 %
Double Excitation Contribution : 5.4015 %
||T1||/||T2|| : 4.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.964401 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066692 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.065046 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.114702 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194524
Printed all double excitations greater than 0.046482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9276 %
Double Excitation Contribution : 4.0724 %
||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 | 28 | | 0.957830 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.043505 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052868 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
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 : 15.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7517 %
Double Excitation Contribution : 45.2483 %
||T1||/||T2|| : 1.1000
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 | | -0.711976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181300 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.491702 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.321419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.147989
Printed all double excitations greater than 0.134534
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399590718 3.8084800770
2 0.2895859022 7.8800332458
3 0.5865714822 15.9614219698
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.976907395178529
@@ 7 2 -108.827280564827774
@@ 7 3 -108.530294984762961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8368 %
Double Excitation Contribution (+/-): 0.1529 % / 1.0103 %
||T1||/||T2|| : 9.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980888 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038618 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027301 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0730 %
Double Excitation Contribution (+/-): 0.1126 % / 0.8144 %
||T1||/||T2|| : 10.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.966166 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020996 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.021259 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.019509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3177 %
Double Excitation Contribution (+/-): 0.2896 % / 12.3927 %
||T1||/||T2|| : 2.6239
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 | | -0.913322 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.131256 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.096391 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.254873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.186888
Printed all double excitations greater than 0.071224
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1623849577 4.4187194752
2 0.1859144928 5.0589906933
3 0.8067531156 21.9528689907
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.954481509254194
@@ 8 2 -108.930951974219496
@@ 8 3 -108.310113351418920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5588 %
Double Excitation Contribution : 3.4412 %
||T1||/||T2|| : 5.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689494 |
| 7 2 | 1 1 | 10 | | 0.689495 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.042821 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.042821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9464 %
Double Excitation Contribution : 5.0536 %
||T1||/||T2|| : 4.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.684149 |
| 7 2 | 1 1 | 10 | | 0.684149 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.049161 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.049161 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.061570 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.061570 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.046398 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.046398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8017 %
Double Excitation Contribution : 22.1983 %
||T1||/||T2|| : 1.8721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.617593 |
| 7 2 | 2 1 | 11 | | 0.617615 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.141285 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.135055 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.135058 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.141281 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.166050 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.116067 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.166046 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.116065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.176411
Printed all double excitations greater than 0.094230
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1042986486 2.8381106009
2 0.1446820025 3.9369975593
3 0.7262498767 19.7622644274
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.012567818352807
@@ 8 2 -108.972184464463950
@@ 8 3 -108.390616590298521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3109 %
Double Excitation Contribution (+/-): 0.0863 % / 0.6028 %
||T1||/||T2|| : 12.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697896 |
| 7 2 | 1 1 | 10 | | 0.697896 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017115 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8833 %
Double Excitation Contribution (+/-): 0.1008 % / 1.0158 %
||T1||/||T2|| : 9.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697711 |
| 7 2 | 1 1 | 10 | | -0.697711 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022904 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.022904 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030417 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6066 %
Double Excitation Contribution (+/-): 0.7660 % / 95.6275 %
||T1||/||T2|| : 0.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.054096 |
| 6 3 | 2 1 | 19 | | -0.056906 |
| 7 2 | 2 1 | 11 | | -0.056908 |
| 8 1 | 1 3 | 7 | | -0.158558 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.667697 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.667695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.037982
Printed all double excitations greater than 0.196360
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.1168664670005342
Iter. 1: Coupled cluster CC3 energy : -109.1955657968789097
Iter. 2: Coupled cluster CC3 energy : -109.1695133450212296
Iter. 3: Coupled cluster CC3 energy : -109.1720396660427497
Iter. 4: Coupled cluster CC3 energy : -109.1738393898425414
Iter. 5: Coupled cluster CC3 energy : -109.1746920199636719
Iter. 6: Coupled cluster CC3 energy : -109.1752802386645840
Iter. 7: Coupled cluster CC3 energy : -109.1755914370433231
Iter. 8: Coupled cluster CC3 energy : -109.1756262809014117
Iter. 9: Coupled cluster CC3 energy : -109.1756324035740562
Iter. 10: Coupled cluster CC3 energy : -109.1756293403240505
Iter. 11: Coupled cluster CC3 energy : -109.1756318539746786
Iter. 12: Coupled cluster CC3 energy : -109.1756322065303806
Iter. 13: Coupled cluster CC3 energy : -109.1756327985961121
Iter. 14: Coupled cluster CC3 energy : -109.1756331114681586
Iter. 15: Coupled cluster CC3 energy : -109.1756332448458835
Iter. 16: Coupled cluster CC3 energy : -109.1756333007899542
Iter. 17: Coupled cluster CC3 energy : -109.1756333023706702
CC3 energy converged to within 0.10D-07 is -109.175633302371
Final 2-norm of the CC vector function: 2.00279603D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.1168664670
Total CC3 energy: -109.1756333024
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.392214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895678073 5.1584024391
2 0.2633830927 7.1670185309
3 0.3192408031 8.6869841485
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.986065495039441
@@ 1 2 -108.912250209631225
@@ 1 3 -108.856392499275515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6780 %
Double Excitation Contribution : 99.3220 %
||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 | 40 | | -0.051970 |
| 2 2 | 2 1 | 41 | | 0.019321 |
| 3 3 | 1 1 | 47 | | -0.051970 |
| 3 3 | 2 1 | 48 | | 0.019321 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398394 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.212163 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398394 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.016469
Printed all double excitations greater than 0.199321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1670 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 | 44 | | -0.010994 |
| 3 3 | 5 1 | 51 | | -0.010994 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283210 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566429 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283210 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283214 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566435 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.003110
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0357 %
Double Excitation Contribution : 98.9643 %
||T1||/||T2|| : 0.1023
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 | 40 | | -0.064958 |
| 2 2 | 2 1 | 41 | | 0.026013 |
| 3 3 | 1 1 | 47 | | 0.064958 |
| 3 3 | 2 1 | 48 | | -0.026013 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.447725 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.447725 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.444337 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.444338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.020354
Printed all double excitations greater than 0.198962
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= 0.319241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192094 5.227131
2 0.265675 7.229372
3 0.322317 8.770697
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= 0.322317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191990 5.224317
2 0.265580 7.226809
3 0.322194 8.767356
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= 0.322194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191994 5.224430
2 0.265584 7.226911
3 0.322199 8.767489
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 -108.853434007273052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6915 %
Double Excitation Contribution : 99.3085 %
||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 | 40 | | -0.052520 |
| 2 2 | 2 1 | 41 | | 0.019470 |
| 3 3 | 1 1 | 47 | | -0.052520 |
| 3 3 | 2 1 | 48 | | 0.019470 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398561 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.212050 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398561 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.016631
Printed all double excitations greater than 0.199307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2269 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 | 44 | | -0.011005 |
| 3 3 | 5 1 | 51 | | -0.011005 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283210 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566417 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283210 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283210 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566416 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.003113
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1187 %
Double Excitation Contribution : 98.8813 %
||T1||/||T2|| : 0.1064
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 | 40 | | -0.067744 |
| 2 2 | 2 1 | 41 | | 0.026775 |
| 3 3 | 1 1 | 47 | | 0.067744 |
| 3 3 | 2 1 | 48 | | -0.026776 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.453322 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.453322 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.438772 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.438771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8981
Printed all single excitations greater than 0.021154
Printed all double excitations greater than 0.198878
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= 0.265584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193878 5.275701
2 0.267283 7.273137
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= 0.267283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193824 5.274210
2 0.267233 7.271776
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 -108.908400439631819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7010 %
Double Excitation Contribution : 99.2990 %
||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 | 40 | | -0.052904 |
| 2 2 | 2 1 | 41 | | 0.019577 |
| 3 3 | 1 1 | 47 | | -0.052904 |
| 3 3 | 2 1 | 48 | | 0.019577 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398683 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.211972 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398683 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.016745
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2718 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 | 44 | | -0.011011 |
| 3 3 | 5 1 | 51 | | -0.011011 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283206 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566410 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283206 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283206 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566409 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
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= 0.193824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196147 5.337434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196061 5.335090
Converged root to diff. 0.000086 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.979572329131400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7128 %
Double Excitation Contribution : 99.2872 %
||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 | 40 | | -0.053370 |
| 2 2 | 2 1 | 41 | | 0.019710 |
| 3 3 | 1 1 | 47 | | -0.053370 |
| 3 3 | 2 1 | 48 | | 0.019710 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.398843 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.211857 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.398843 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.731372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.016885
Printed all double excitations greater than 0.199286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.557347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3560037986 9.6873561433
2 0.3705755390 10.0838733695
3 0.5392783777 14.6745111324
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.819629503791845
@@ 1 2 -108.805057763409465
@@ 1 3 -108.636354924645801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1294 %
Double Excitation Contribution (+/-): 57.8288 % / 37.0419 %
||T1||/||T2|| : 0.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.219778 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.237164 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.308553 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.237164 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.308553 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.669678 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.273890 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.273890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.045296
Printed all double excitations greater than 0.194803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4547 %
Double Excitation Contribution (+/-): 10.1964 % / 86.3489 %
||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 3 | 27 | | -0.038999 |
| 5 5 | 1 2 | 68 | | -0.169833 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.272826 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.623839 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.623839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.037174
Printed all double excitations greater than 0.196515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1206 %
Double Excitation Contribution (+/-): 4.4360 % / 13.4434 %
||T1||/||T2|| : 2.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.280974 |
| 5 5 | 1 2 | 68 | | 0.821512 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.100805 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.209128 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.100805 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.209128 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.170484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181241
Printed all double excitations greater than 0.084568
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= 0.539278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356993 9.714272
2 0.371402 10.106350
3 0.539676 14.685333
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= 0.539676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356972 9.713702
2 0.371384 10.105861
3 0.539677 14.685367
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 -108.635955973617030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1812 %
Double Excitation Contribution (+/-): 57.6210 % / 37.1978 %
||T1||/||T2|| : 0.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.220811 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.236698 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.308049 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.236698 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.308049 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.668514 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.275771 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.275771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.045524
Printed all double excitations greater than 0.194750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4441 %
Double Excitation Contribution (+/-): 10.2926 % / 86.2632 %
||T1||/||T2|| : 0.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.039117 |
| 5 5 | 1 2 | 68 | | -0.169592 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.274227 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.623386 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.623386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.037117
Printed all double excitations greater than 0.196526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5226 %
Double Excitation Contribution (+/-): 4.2811 % / 13.1963 %
||T1||/||T2|| : 2.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.280987 |
| 5 5 | 1 2 | 68 | | 0.824027 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.100105 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.206541 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.100105 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.206541 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.168232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.181684
Printed all double excitations greater than 0.083612
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= 0.371384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365392 9.942820
2 0.378481 10.298983
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= 0.378481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365065 9.933922
2 0.378200 10.291352
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= 0.378200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365077 9.934255
2 0.378212 10.291681
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.797420979495854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6536 %
Double Excitation Contribution (+/-): 55.6917 % / 38.6547 %
||T1||/||T2|| : 0.2448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.229953 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.232384 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303309 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.232384 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303309 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.657528 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.292740 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.292739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.047555
Printed all double excitations greater than 0.194264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3506 %
Double Excitation Contribution (+/-): 11.2045 % / 85.4449 %
||T1||/||T2|| : 0.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.040153 |
| 5 5 | 1 2 | 68 | | -0.167342 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.287083 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.619069 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.619069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.036610
Printed all double excitations greater than 0.196621
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365684 9.950758
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365658 9.950051
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.809975661934715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6754 %
Double Excitation Contribution (+/-): 55.6675 % / 38.6571 %
||T1||/||T2|| : 0.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.230336 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.232352 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303260 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.232352 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303260 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.657380 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.292806 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.292804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.047646
Printed all double excitations greater than 0.194242
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.454262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702357824 7.3534897015
2 0.3219215919 8.7599321231
3 0.3686746834 10.0321484585
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.905397519993755
@@ 2 2 -108.853711710456466
@@ 2 3 -108.806958618969404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8927 %
Double Excitation Contribution : 92.1073 %
||T1||/||T2|| : 0.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.069483 |
| 6 5 | 1 2 | 46 | | 0.266152 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.704384 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.220148 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.569393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.056188
Printed all double excitations greater than 0.191945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0308 %
Double Excitation Contribution : 99.9692 %
||T1||/||T2|| : 0.0175
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 | 24 | | 0.008544 |
| 1 2 | 8 1 | 29 | | 0.005611 |
| 2 1 | 5 3 | 19 | | 0.009596 |
| 4 3 | 1 1 | 35 | | 0.008544 |
| 4 3 | 2 1 | 36 | | 0.005611 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489271 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489271 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489271 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.003509
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3610 %
Double Excitation Contribution : 98.6390 %
||T1||/||T2|| : 0.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.037505 |
| 6 5 | 1 2 | 46 | | -0.104491 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.422955 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826760 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.234824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.023332
Printed all double excitations greater than 0.198634
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= 0.368675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274394 7.466642
2 0.325924 8.868848
3 0.372734 10.142613
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= 0.372734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274207 7.461566
2 0.325741 8.863870
3 0.372549 10.137587
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= 0.372549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274217 7.461813
2 0.325750 8.864098
3 0.372558 10.137815
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 -108.803075453225659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2035 %
Double Excitation Contribution : 91.7965 %
||T1||/||T2|| : 0.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.070675 |
| 6 5 | 1 2 | 46 | | 0.271491 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703785 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219115 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.568028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.057283
Printed all double excitations greater than 0.191621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||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 | 24 | | 0.008579 |
| 1 2 | 8 1 | 29 | | 0.005646 |
| 2 1 | 5 3 | 19 | | 0.009603 |
| 4 3 | 1 1 | 35 | | 0.008579 |
| 4 3 | 2 1 | 36 | | 0.005646 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489016 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489016 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489016 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.003520
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4620 %
Double Excitation Contribution : 98.5380 %
||T1||/||T2|| : 0.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.037931 |
| 6 5 | 1 2 | 46 | | -0.108796 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.419589 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826842 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.237402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.024182
Printed all double excitations greater than 0.198533
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= 0.325750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276349 7.519831
2 0.327816 8.920332
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= 0.327816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276258 7.517365
2 0.327727 8.917892
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.847906785424655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3654 %
Double Excitation Contribution : 91.6346 %
||T1||/||T2|| : 0.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.071263 |
| 6 5 | 1 2 | 46 | | 0.274237 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703410 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.218629 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.567339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.057846
Printed all double excitations greater than 0.191452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9179 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 | 24 | | 0.008604 |
| 1 2 | 8 1 | 29 | | 0.005663 |
| 2 1 | 5 3 | 19 | | 0.009608 |
| 4 3 | 1 1 | 35 | | 0.008604 |
| 4 3 | 2 1 | 36 | | 0.005663 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.488890 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.488890 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.488890 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.488890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.003528
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= 0.276258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278509 7.578612
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278415 7.576053
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.897218473589348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5379 %
Double Excitation Contribution : 91.4621 %
||T1||/||T2|| : 0.3055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.071890 |
| 6 5 | 1 2 | 46 | | 0.277130 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.703124 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.218086 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.058439
Printed all double excitations greater than 0.191272
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.407396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370300553 6.4499159052
2 0.2810295134 7.6472020643
3 0.3456543894 9.4057343944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.938603247028041
@@ 2 2 -108.894603788940145
@@ 2 3 -108.829978912949642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1224 %
Double Excitation Contribution (+/-): 5.3473 % / 92.5303 %
||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 3 | 15 | | 0.103114 |
| 2 1 | 2 3 | 16 | | -0.040959 |
| 6 5 | 1 2 | 46 | | -0.087931 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634246 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.220632 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.029137
Printed all double excitations greater than 0.197866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1206 %
Double Excitation Contribution (+/-): 31.4115 % / 50.4679 %
||T1||/||T2|| : 0.4704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.419376 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.195077 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.550183 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.564775 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.348430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.085137
Printed all double excitations greater than 0.180974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4029 %
Double Excitation Contribution (+/-): 1.0005 % / 94.5966 %
||T1||/||T2|| : 0.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.049379 |
| 2 1 | 1 3 | 15 | | -0.068559 |
| 6 5 | 1 2 | 46 | | -0.186214 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.421142 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.804105 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.225736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.041966
Printed all double excitations greater than 0.195548
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= 0.345654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239995 6.530594
2 0.284411 7.739213
3 0.348579 9.485329
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= 0.348579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239858 6.526864
2 0.284260 7.735118
3 0.348447 9.481733
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= 0.348447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239864 6.527038
2 0.284271 7.735420
3 0.348457 9.482004
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.827176047113610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0747 %
Double Excitation Contribution (+/-): 5.3610 % / 92.5644 %
||T1||/||T2|| : 0.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.104191 |
| 2 1 | 2 3 | 16 | | -0.040970 |
| 6 5 | 1 2 | 46 | | -0.083743 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634415 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.220971 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.028807
Printed all double excitations greater than 0.197914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8416 %
Double Excitation Contribution (+/-): 31.0736 % / 50.0848 %
||T1||/||T2|| : 0.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.427638 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.195890 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.547200 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.562630 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.346168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.086814
Printed all double excitations greater than 0.180176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1711 %
Double Excitation Contribution (+/-): 1.0844 % / 93.7445 %
||T1||/||T2|| : 0.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.051083 |
| 2 1 | 1 3 | 15 | | -0.069030 |
| 6 5 | 1 2 | 46 | | -0.204967 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.419623 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.800487 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.222255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.045480
Printed all double excitations greater than 0.194760
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= 0.284271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242777 6.606302
2 0.287564 7.825010
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= 0.287564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242631 6.602330
2 0.287405 7.820677
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= 0.287405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242639 6.602530
2 0.287419 7.821079
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.888213946267882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0336 %
Double Excitation Contribution (+/-): 5.3742 % / 92.5922 %
||T1||/||T2|| : 0.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.105230 |
| 2 1 | 2 3 | 16 | | -0.040997 |
| 6 5 | 1 2 | 46 | | -0.079773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634608 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.221291 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.028521
Printed all double excitations greater than 0.197956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5706 %
Double Excitation Contribution (+/-): 30.7298 % / 49.6997 %
||T1||/||T2|| : 0.4933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.435836 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.196601 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.544142 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.560427 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.343984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.088477
Printed all double excitations greater than 0.179365
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244578 6.655303
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244495 6.653060
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 -108.931137828738514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0099 %
Double Excitation Contribution (+/-): 5.3806 % / 92.6094 %
||T1||/||T2|| : 0.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.105916 |
| 2 1 | 2 3 | 16 | | -0.041022 |
| 6 5 | 1 2 | 46 | | -0.077250 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.634711 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.221453 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.028354
Printed all double excitations greater than 0.197980
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.454262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702357790 7.3534896089
2 0.3219215884 8.7599320273
3 0.3686746799 10.0321483625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.905397523396744
@@ 3 2 -108.853711713975770
@@ 3 3 -108.806958622498200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8927 %
Double Excitation Contribution : 92.1073 %
||T1||/||T2|| : 0.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.069483 |
| 7 5 | 1 2 | 46 | | 0.266152 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.220148 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.704384 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.569393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.056188
Printed all double excitations greater than 0.191945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0308 %
Double Excitation Contribution : 99.9692 %
||T1||/||T2|| : 0.0175
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 | 27 | | -0.008544 |
| 1 3 | 8 1 | 32 | | -0.005611 |
| 3 1 | 5 3 | 19 | | 0.009596 |
| 4 2 | 1 1 | 22 | | 0.008544 |
| 4 2 | 2 1 | 23 | | 0.005611 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489271 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489271 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489271 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.003509
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3610 %
Double Excitation Contribution : 98.6390 %
||T1||/||T2|| : 0.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.037505 |
| 7 5 | 1 2 | 46 | | -0.104491 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.422955 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.234824 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.023332
Printed all double excitations greater than 0.198634
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= 0.368675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274394 7.466642
2 0.325924 8.868848
3 0.372734 10.142613
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= 0.372734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274207 7.461566
2 0.325741 8.863870
3 0.372549 10.137587
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= 0.372549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274217 7.461813
2 0.325750 8.864098
3 0.372558 10.137815
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 -108.803075453235351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2035 %
Double Excitation Contribution : 91.7965 %
||T1||/||T2|| : 0.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.070675 |
| 7 5 | 1 2 | 46 | | 0.271491 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219115 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703785 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.568028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.057283
Printed all double excitations greater than 0.191621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||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 | 27 | | -0.008579 |
| 1 3 | 8 1 | 32 | | -0.005646 |
| 3 1 | 5 3 | 19 | | 0.009603 |
| 4 2 | 1 1 | 22 | | 0.008579 |
| 4 2 | 2 1 | 23 | | 0.005646 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489016 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489016 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489016 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.003520
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4620 %
Double Excitation Contribution : 98.5380 %
||T1||/||T2|| : 0.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.037931 |
| 7 5 | 1 2 | 46 | | -0.108796 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.419589 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.237402 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.024182
Printed all double excitations greater than 0.198533
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= 0.325750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276349 7.519831
2 0.327816 8.920332
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= 0.327816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276258 7.517365
2 0.327727 8.917892
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.847906785423930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3654 %
Double Excitation Contribution : 91.6346 %
||T1||/||T2|| : 0.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.071263 |
| 7 5 | 1 2 | 46 | | 0.274237 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.218629 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703410 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.567339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.057846
Printed all double excitations greater than 0.191452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9179 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 | 27 | | -0.008604 |
| 1 3 | 8 1 | 32 | | -0.005663 |
| 3 1 | 5 3 | 19 | | 0.009608 |
| 4 2 | 1 1 | 22 | | 0.008604 |
| 4 2 | 2 1 | 23 | | 0.005663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.488890 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.488890 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.488890 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.488890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.003528
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= 0.276258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278509 7.578612
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278415 7.576053
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.897218473589362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5379 %
Double Excitation Contribution : 91.4621 %
||T1||/||T2|| : 0.3055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.071890 |
| 7 5 | 1 2 | 46 | | 0.277130 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.218086 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.703124 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.058439
Printed all double excitations greater than 0.191272
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.407396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370300170 6.4499148624
2 0.2810294999 7.6472016952
3 0.3019404595 8.2162178516
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.938603285350823
@@ 3 2 -108.894603802505088
@@ 3 3 -108.873692842885617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1223 %
Double Excitation Contribution (+/-): 5.3474 % / 92.5303 %
||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 3 | 15 | | -0.103118 |
| 3 1 | 2 3 | 16 | | 0.040958 |
| 7 5 | 1 2 | 46 | | 0.087926 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634245 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.220635 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.029136
Printed all double excitations greater than 0.197866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1207 %
Double Excitation Contribution (+/-): 31.4115 % / 50.4678 %
||T1||/||T2|| : 0.4704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.419377 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.564775 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.195077 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.550183 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.348430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.085137
Printed all double excitations greater than 0.180974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1862 %
Double Excitation Contribution (+/-): 0.1409 % / 99.6730 %
||T1||/||T2|| : 0.0432
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 | 27 | | 0.024988 |
| 1 3 | 8 1 | 32 | | 0.009714 |
| 3 1 | 5 3 | 19 | | 0.018787 |
| 4 2 | 1 1 | 22 | | -0.024991 |
| 4 2 | 2 1 | 23 | | -0.009713 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490791 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490794 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490797 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.008629
Printed all double excitations greater than 0.199814
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= 0.301940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241992 6.584928
2 0.286677 7.800872
3 0.306898 8.351132
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= 0.306898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241770 6.578908
2 0.286426 7.794059
3 0.306677 8.345098
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= 0.306677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241780 6.579181
2 0.286436 7.794314
3 0.306687 8.345369
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 -108.868946628048235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0462 %
Double Excitation Contribution (+/-): 5.3723 % / 92.5815 %
||T1||/||T2|| : 0.1445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.104910 |
| 3 1 | 2 3 | 16 | | 0.040997 |
| 7 5 | 1 2 | 46 | | 0.081012 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634564 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221238 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.028609
Printed all double excitations greater than 0.197943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3281 %
Double Excitation Contribution (+/-): 30.8446 % / 49.8273 %
||T1||/||T2|| : 0.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.433126 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.561158 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.196419 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.545166 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.087927
Printed all double excitations greater than 0.179635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1890 %
Double Excitation Contribution (+/-): 0.1405 % / 99.6704 %
||T1||/||T2|| : 0.0435
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 | 27 | | 0.025248 |
| 1 3 | 8 1 | 32 | | 0.009746 |
| 3 1 | 5 3 | 19 | | 0.018812 |
| 4 2 | 1 1 | 22 | | -0.025248 |
| 4 2 | 2 1 | 23 | | -0.009746 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490704 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490704 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490704 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.008696
Printed all double excitations greater than 0.199811
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= 0.286436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242682 6.603722
2 0.287454 7.822031
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= 0.287454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242637 6.602495
2 0.287412 7.820886
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 -108.888221023448665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0350 %
Double Excitation Contribution (+/-): 5.3739 % / 92.5911 %
||T1||/||T2|| : 0.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.105252 |
| 3 1 | 2 3 | 16 | | 0.041005 |
| 7 5 | 1 2 | 46 | | 0.079827 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634591 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221285 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.028531
Printed all double excitations greater than 0.197955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5577 %
Double Excitation Contribution (+/-): 30.7372 % / 49.7052 %
||T1||/||T2|| : 0.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.435691 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.560456 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.196610 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.544207 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.088448
Printed all double excitations greater than 0.179379
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244578 6.655304
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244495 6.653060
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 -108.931137845380320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0100 %
Double Excitation Contribution (+/-): 5.3803 % / 92.6097 %
||T1||/||T2|| : 0.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.105916 |
| 3 1 | 2 3 | 16 | | 0.041022 |
| 7 5 | 1 2 | 46 | | 0.077253 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.634708 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.221447 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.028355
Printed all double excitations greater than 0.197980
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.399286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631552199 7.1608177947
2 0.3189323483 8.6785906653
3 0.3305979742 8.9960284953
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.912478082503128
@@ 4 2 -108.856700954118352
@@ 4 3 -108.845035328158517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1608 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 | 21 | | 0.009564 |
| 3 2 | 5 1 | 14 | | -0.009564 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492787 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492787 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492787 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
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 : 8.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5458 %
Double Excitation Contribution : 99.4542 %
||T1||/||T2|| : 0.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.047135 |
| 2 3 | 2 1 | 18 | | -0.018901 |
| 3 2 | 1 1 | 10 | | 0.047135 |
| 3 2 | 2 1 | 11 | | -0.018901 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.286550 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650123 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.014775
Printed all double excitations greater than 0.199453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9447 %
Double Excitation Contribution : 99.0553 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.063668 |
| 2 3 | 2 1 | 18 | | 0.023707 |
| 3 2 | 1 1 | 10 | | -0.063668 |
| 3 2 | 2 1 | 11 | | 0.023707 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.671783 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.671783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.019439
Printed all double excitations greater than 0.199053
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= 0.330598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265326 7.219892
2 0.321854 8.758094
3 0.332904 9.058779
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= 0.332904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265255 7.217948
2 0.321759 8.755514
3 0.332828 9.056721
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.842804909928020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2179 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 | 21 | | 0.009573 |
| 3 2 | 5 1 | 14 | | -0.009573 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492779 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492779 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492779 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.002708
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5872 %
Double Excitation Contribution : 99.4128 %
||T1||/||T2|| : 0.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.049053 |
| 2 3 | 2 1 | 18 | | -0.019427 |
| 3 2 | 1 1 | 10 | | 0.049053 |
| 3 2 | 2 1 | 11 | | -0.019427 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.282397 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650566 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.015326
Printed all double excitations greater than 0.199412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9550 %
Double Excitation Contribution : 99.0450 %
||T1||/||T2|| : 0.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.064090 |
| 2 3 | 2 1 | 18 | | 0.023680 |
| 3 2 | 1 1 | 10 | | -0.064090 |
| 3 2 | 2 1 | 11 | | 0.023680 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.671588 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.671588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.019545
Printed all double excitations greater than 0.199043
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= 0.321759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265598 7.227278
2 0.322215 8.767925
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= 0.322215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265584 7.226897
2 0.322197 8.767422
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.853436461950068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2269 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 | 21 | | 0.009572 |
| 3 2 | 5 1 | 14 | | -0.009572 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492778 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492778 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492778 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
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 : 8.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5924 %
Double Excitation Contribution : 99.4076 %
||T1||/||T2|| : 0.0772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.049292 |
| 2 3 | 2 1 | 18 | | -0.019483 |
| 3 2 | 1 1 | 10 | | 0.049292 |
| 3 2 | 2 1 | 11 | | -0.019483 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.281637 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.650695 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.650695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.015393
Printed all double excitations greater than 0.199407
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267283 7.273139
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267233 7.271772
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 -108.908400606001408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||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 | 21 | | 0.009579 |
| 3 2 | 5 1 | 14 | | -0.009579 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.492772 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.492772 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.492772 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.492772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
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: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.415723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920010368 5.2246139807
2 0.2444200633 6.6510082517
3 0.3461552552 9.4193636459
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.983632265582870
@@ 4 2 -108.931213239048546
@@ 4 3 -108.829478047157892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1928 %
Double Excitation Contribution (+/-): 0.0619 % / 99.7453 %
||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 | 17 | | 0.028425 |
| 2 3 | 5 1 | 21 | | 0.009329 |
| 3 2 | 1 1 | 10 | | 0.028425 |
| 3 2 | 5 1 | 14 | | 0.009329 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484219 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.491025 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484219 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.491025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008781
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5421 %
Double Excitation Contribution (+/-): 0.1993 % / 99.2586 %
||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 | 17 | | -0.050124 |
| 3 2 | 1 1 | 10 | | 0.050124 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.463531 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504708 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.463531 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.014725
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4536 %
Double Excitation Contribution (+/-): 9.6399 % / 87.9064 %
||T1||/||T2|| : 0.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.100537 |
| 2 3 | 2 1 | 18 | | -0.043006 |
| 3 2 | 1 1 | 10 | | -0.100537 |
| 3 2 | 2 1 | 11 | | 0.043006 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.439861 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.423076 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.200977 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.339144 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.423076 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.339144 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.200977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.031328
Printed all double excitations greater than 0.197531
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= 0.346155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194416 5.290333
2 0.247236 6.727636
3 0.349059 9.498374
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= 0.349059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194317 5.287642
2 0.247123 6.724564
3 0.348942 9.495203
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= 0.348942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194321 5.287750
2 0.247128 6.724688
3 0.348947 9.495323
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 -108.826686603861688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1923 %
Double Excitation Contribution (+/-): 0.0618 % / 99.7459 %
||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 | 17 | | 0.028383 |
| 2 3 | 5 1 | 21 | | 0.009334 |
| 3 2 | 1 1 | 10 | | 0.028383 |
| 3 2 | 5 1 | 14 | | 0.009334 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484331 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490912 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484331 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008771
Printed all double excitations greater than 0.199808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5443 %
Double Excitation Contribution (+/-): 0.1948 % / 99.2609 %
||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 | 17 | | -0.050215 |
| 3 2 | 1 1 | 10 | | 0.050215 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.464857 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503796 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.464857 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.014755
Printed all double excitations greater than 0.199455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5914 %
Double Excitation Contribution (+/-): 9.6868 % / 87.7218 %
||T1||/||T2|| : 0.1631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.103593 |
| 2 3 | 2 1 | 18 | | -0.043676 |
| 3 2 | 1 1 | 10 | | -0.103593 |
| 3 2 | 2 1 | 11 | | 0.043676 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.431774 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.422703 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.201390 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.343203 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.422703 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.343203 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.201390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.032196
Printed all double excitations greater than 0.197392
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= 0.247128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197641 5.378074
2 0.250965 6.829096
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= 0.250965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197519 5.374773
2 0.250826 6.825315
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= 0.250826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197524 5.374893
2 0.250831 6.825451
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 -108.924802568245113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1922 %
Double Excitation Contribution (+/-): 0.0616 % / 99.7462 %
||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 | 17 | | 0.028358 |
| 2 3 | 5 1 | 21 | | 0.009353 |
| 3 2 | 1 1 | 10 | | 0.028358 |
| 3 2 | 5 1 | 14 | | 0.009353 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484607 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490638 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484607 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008767
Printed all double excitations greater than 0.199808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5474 %
Double Excitation Contribution (+/-): 0.1891 % / 99.2635 %
||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 | 17 | | -0.050346 |
| 3 2 | 1 1 | 10 | | 0.050346 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.466670 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502508 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.466670 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.014798
Printed all double excitations greater than 0.199452
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199171 5.419713
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199121 5.418346
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 -108.976512733931884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1920 %
Double Excitation Contribution (+/-): 0.0616 % / 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 | 17 | | 0.028337 |
| 2 3 | 5 1 | 21 | | 0.009359 |
| 3 2 | 1 1 | 10 | | 0.028337 |
| 3 2 | 5 1 | 14 | | 0.009359 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.484664 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490578 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.484664 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008763
Printed all double excitations greater than 0.199808
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.571353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290361279 3.5112516538
2 0.1322831304 3.5996070870
3 0.4288992486 11.6709422422
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046597174449914
@@ 5 2 -109.043350171925411
@@ 5 3 -108.746734053727536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3779 %
Double Excitation Contribution : 3.6221 %
||T1||/||T2|| : 5.1583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.692392 |
| 7 3 | 1 1 | 51 | | 0.692392 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.039354 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072463 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.039354 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7610 %
Double Excitation Contribution : 3.2390 %
||T1||/||T2|| : 5.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.294776 |
| 6 2 | 1 1 | 43 | | -0.653701 |
| 7 3 | 1 1 | 51 | | -0.653701 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037677 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037677 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061403 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1979 %
Double Excitation Contribution : 7.8021 %
||T1||/||T2|| : 3.4376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.895904 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112489 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.072151 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.072151 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077989 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.192039
Printed all double excitations greater than 0.055865
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= 0.428899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140872 3.833321
2 0.169567 4.614145
3 0.443449 12.066868
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= 0.443449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139809 3.804408
2 0.166444 4.529182
3 0.442075 12.029463
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= 0.442075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139909 3.807130
2 0.166746 4.537385
3 0.442205 12.033018
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= 0.442205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139900 3.806878
2 0.166720 4.536676
3 0.442194 12.032715
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 -108.733439153141816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2647 %
Double Excitation Contribution : 3.7353 %
||T1||/||T2|| : 5.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.691790 |
| 7 3 | 1 1 | 51 | | 0.691790 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.039451 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072073 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.039451 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6598 %
Double Excitation Contribution : 3.3402 %
||T1||/||T2|| : 5.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.357824 |
| 6 2 | 1 1 | 43 | | -0.636818 |
| 7 3 | 1 1 | 51 | | -0.636818 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.038985 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.038985 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061544 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1299 %
Double Excitation Contribution : 7.8701 %
||T1||/||T2|| : 3.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.877386 |
| 6 2 | 1 1 | 43 | | 0.202973 |
| 7 3 | 1 1 | 51 | | 0.202973 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112951 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.073921 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.073921 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.080434 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.080434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056107
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= 0.166720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156115 4.248112
2 0.209657 5.705055
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= 0.209657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154029 4.191330
2 0.204678 5.569565
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= 0.204678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154277 4.198100
2 0.205279 5.585920
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= 0.205279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154249 4.197320
2 0.205216 5.584200
Converged root to diff. 0.000063 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.970417714945825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1014 %
Double Excitation Contribution : 3.8986 %
||T1||/||T2|| : 4.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.690913 |
| 7 3 | 1 1 | 51 | | 0.690913 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.042966 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.042966 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.071334 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.071334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4227 %
Double Excitation Contribution : 3.5773 %
||T1||/||T2|| : 5.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.441736 |
| 6 2 | 1 1 | 43 | | -0.608430 |
| 7 3 | 1 1 | 51 | | -0.608430 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.042712 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.040985 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.040985 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060616 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037828
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156697 4.263945
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156585 4.260903
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156590 4.261038
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 -109.019043018839483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0741 %
Double Excitation Contribution : 3.9259 %
||T1||/||T2|| : 4.9469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.690764 |
| 7 3 | 1 1 | 51 | | 0.690764 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.044198 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.044198 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.071188 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.071188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039628
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.285259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0373231854 1.0156155376
2 0.0899256270 2.4470007863
3 0.2758110981 7.5052017596
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.138310116981614
@@ 5 2 -109.085707675383787
@@ 5 3 -108.899822204278109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3666 %
Double Excitation Contribution (+/-): 0.1475 % / 0.4859 %
||T1||/||T2|| : 12.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695080 |
| 7 3 | 1 1 | 51 | | 0.695080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005189 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003479 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008052 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006341 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006059 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003416 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008052 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006341 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006059 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003416 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005189 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003479 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009320 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005336 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003255 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004178 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005536 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003888 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010826 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005009 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004720 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003200 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005336 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003255 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003888 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003200 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005009 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004720 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004334 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003677 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009320 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009457 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004326 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003422 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003539 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005211 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010826 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004178 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005536 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004274 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004274 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003987 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012591 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006287 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004261 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012591 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004261 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004467 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005493 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004131 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003569 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003814 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008488 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003826 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003677 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004467 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006215 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006825 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005117 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003258 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004443 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015070 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003815 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013005 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004495 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008290 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004443 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004728 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003236 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013005 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012591 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004261 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003987 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012591 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006287 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004261 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005493 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004131 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003569 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003814 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008488 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004467 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003826 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003677 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004467 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013005 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006215 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006825 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005117 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003258 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008290 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013005 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004495 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004443 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004443 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015070 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003815 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004728 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003236 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003677 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005211 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009457 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004326 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003422 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004334 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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 : 2.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.0993 % / 0.5289 %
||T1||/||T2|| : 12.5777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.700346 |
| 7 3 | 1 1 | 51 | | -0.700346 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004788 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007456 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005641 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006331 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007456 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005641 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006331 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004788 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009899 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008302 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003348 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005395 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012905 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005159 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004147 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004843 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003827 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009193 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004303 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005284 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004473 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005023 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004136 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005395 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003827 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004303 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005284 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005023 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006142 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009899 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012905 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005159 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004473 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004136 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003216 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008302 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003348 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009193 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004147 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004843 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003825 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003825 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003170 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003170 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003783 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012474 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006232 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004489 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003226 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003637 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004036 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003688 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007677 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003817 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003387 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003582 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003796 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006075 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003621 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004070 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004908 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005972 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014467 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003648 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012731 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004456 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003505 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004180 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003803 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004527 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003175 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003783 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012474 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006232 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004489 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003226 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003637 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004036 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003688 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007677 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003817 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003387 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003582 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003505 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004180 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003803 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003796 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006075 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004908 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003621 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004070 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012731 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004456 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005972 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014467 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003648 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004527 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003175 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005897 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006592 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008112 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004848 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005698 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007318 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003611 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005897 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006592 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006142 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008112 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003216 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003611 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004848 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005698 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8727 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9621 %
||T1||/||T2|| : 9.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.962597 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031917 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021235
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= 0.275811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037402 1.017760
2 0.090274 2.456481
3 0.275977 7.509718
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= 0.275977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037401 1.017727
2 0.090268 2.456318
3 0.275974 7.509644
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 -108.899658970669137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.1475 % / 0.4858 %
||T1||/||T2|| : 12.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695061 |
| 7 3 | 1 1 | 51 | | 0.695061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005192 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003479 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008059 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006347 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006060 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003418 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008059 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006347 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006060 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003418 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005192 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003479 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009311 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005325 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003253 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004176 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005536 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003888 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010820 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005007 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004718 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003200 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005325 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003253 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003888 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003200 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005007 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004718 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004331 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003679 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009311 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009449 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004324 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003421 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003538 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005213 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010820 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004176 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005536 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004275 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004275 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003986 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012589 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006287 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004261 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012589 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004261 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004467 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005494 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004131 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003568 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003813 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008488 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003825 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003675 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004467 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006215 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006825 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005117 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003259 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004443 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015069 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003815 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013003 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004495 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004443 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004728 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003236 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013003 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012589 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004261 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003986 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012589 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006287 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004261 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005494 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004131 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003568 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003813 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008488 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004467 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003825 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003675 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004467 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013003 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006215 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006825 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005117 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003259 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013003 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004495 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004443 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004443 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015069 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003815 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004728 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003236 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003679 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005213 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009449 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004324 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003421 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004331 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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 : 2.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.0992 % / 0.5293 %
||T1||/||T2|| : 12.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.700337 |
| 7 3 | 1 1 | 51 | | -0.700337 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004792 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007469 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005650 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006336 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007469 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005650 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006336 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004792 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009963 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008340 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003368 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005379 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012902 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005159 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004146 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004843 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003828 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009188 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004302 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005283 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004473 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005021 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004136 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005379 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003828 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004302 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005283 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005021 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006130 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009963 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012902 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005159 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004473 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004136 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003214 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008340 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003368 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009188 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004146 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004843 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003829 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003829 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003171 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003171 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003783 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012475 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006233 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004490 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003227 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003637 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004036 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003687 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007678 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003818 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003387 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003583 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003805 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006082 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003623 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004071 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004910 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005952 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014460 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003647 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012732 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004457 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003506 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004181 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003803 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004528 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003176 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003783 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012475 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006233 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004490 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003227 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003637 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004036 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003687 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007678 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003818 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003387 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003583 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003506 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004181 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003803 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003805 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006082 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004910 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003623 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004071 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012732 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004457 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005952 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014460 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003647 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004528 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003176 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005898 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006592 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008110 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004847 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005698 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007318 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003609 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005898 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006592 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006130 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008110 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003214 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003609 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004847 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005698 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8729 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9619 %
||T1||/||T2|| : 9.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.962574 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031916 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
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= 0.090268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038779 1.055239
2 0.096276 2.619806
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= 0.096276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038744 1.054279
2 0.096111 2.615302
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= 0.096111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038745 1.054306
2 0.096115 2.615426
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 -109.079518150610923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4825 %
||T1||/||T2|| : 12.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694714 |
| 7 3 | 1 1 | 51 | | 0.694714 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003473 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008152 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006399 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006073 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003436 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008152 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006399 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006073 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003436 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003473 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009216 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005039 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003193 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004162 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005549 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003880 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010738 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004977 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004672 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003199 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005039 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003193 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003880 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003199 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004977 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004672 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004297 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003700 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009216 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009331 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004288 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003407 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003525 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005237 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010738 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004162 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005549 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004308 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004308 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003959 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012551 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006271 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004256 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012551 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004256 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004478 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005514 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004105 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003534 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003802 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008492 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003807 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003637 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004478 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006200 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006814 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005101 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003247 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004439 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014900 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003783 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012969 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004490 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008261 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004439 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004726 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003238 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012969 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012551 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004256 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003959 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012551 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006271 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004256 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005514 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004105 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003534 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003802 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008492 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004478 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003807 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003637 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004478 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012969 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006200 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006814 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005101 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003247 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008261 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012969 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004490 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004439 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004439 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014900 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003783 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004726 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003238 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003700 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005237 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009331 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004288 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003407 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004297 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3669 %
Double Excitation Contribution (+/-): 0.0973 % / 0.5358 %
||T1||/||T2|| : 12.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.700146 |
| 7 3 | 1 1 | 51 | | -0.700146 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004860 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007665 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005751 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006386 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.007665 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005751 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006386 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004860 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011068 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.008929 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003658 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004986 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012901 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005138 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004130 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004850 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003821 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009072 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004277 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005260 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004454 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005003 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004119 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004986 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003821 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004277 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005260 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005003 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005836 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011068 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012901 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005138 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004454 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004119 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.008929 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003658 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009072 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004130 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004850 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003860 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003776 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012456 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006232 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004268 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004492 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003226 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003601 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004040 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003683 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007689 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003836 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003379 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003586 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003908 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006153 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003633 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003315 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004069 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004417 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004946 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005484 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014420 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003643 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012707 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004461 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003512 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004181 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003790 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004535 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003185 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003776 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012456 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006232 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004268 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004492 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003226 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003601 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004040 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003683 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007689 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003836 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003379 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003586 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003512 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004181 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003790 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003908 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.006153 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004946 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003633 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003315 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004069 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012707 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004461 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004417 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005484 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014420 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003643 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004535 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003185 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005896 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006590 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008064 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004837 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005693 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007312 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003580 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005896 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006590 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005836 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008064 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003580 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004837 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005693 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039110 1.064230
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.039110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039108 1.064175
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 -109.136525571989097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1461 % / 0.4818 %
||T1||/||T2|| : 12.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694627 |
| 7 3 | 1 1 | 51 | | 0.694627 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005262 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003471 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008178 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006413 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006078 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003441 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008178 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006413 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006078 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003441 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005262 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003471 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009194 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004976 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003179 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004156 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005553 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003878 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010720 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004971 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004661 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003199 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004976 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003179 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003878 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003199 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004971 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004661 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004290 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003706 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009194 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009302 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004280 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003404 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003523 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005239 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010720 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004156 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005553 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004318 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004318 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003952 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012541 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006266 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004254 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012541 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004254 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004480 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005518 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004100 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003525 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003799 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008494 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003803 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003627 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004480 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006198 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006810 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005099 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003243 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004438 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014860 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003776 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012959 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004488 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004438 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004726 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003239 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012959 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012541 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004254 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003952 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012541 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006266 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004254 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005518 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004100 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003525 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003799 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008494 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004480 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003803 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003627 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004480 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012959 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006198 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006810 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005099 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003243 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008255 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012959 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004488 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004438 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004438 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014860 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003776 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004726 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003239 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003706 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005239 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009302 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004280 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003404 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004290 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003170
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.574971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531337991 4.1669826438
2 0.3006575375 8.1813077675
3 0.5052291070 13.7479833440
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.022499503236205
@@ 6 2 -108.874975764907902
@@ 6 3 -108.670404195393729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution : 4.8376 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.970927 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072406 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.100713 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.054767 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9329 %
Double Excitation Contribution : 4.0671 %
||T1||/||T2|| : 4.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.964594 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052368 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.070514 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.040941 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1674 %
Double Excitation Contribution : 64.8326 %
||T1||/||T2|| : 0.7365
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 | | -0.568441 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603565 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.244207 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.390265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.118604
Printed all double excitations greater than 0.161037
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= 0.505229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156918 4.269952
2 0.304486 8.285479
3 0.509274 13.858042
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= 0.509274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156716 4.264449
2 0.304279 8.279865
3 0.509053 13.852033
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= 0.509053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156726 4.264737
2 0.304290 8.280161
3 0.509067 13.852414
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.666566438865686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0659 %
Double Excitation Contribution : 4.9341 %
||T1||/||T2|| : 4.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072592 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.103161 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056443 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9310 %
Double Excitation Contribution : 4.0690 %
||T1||/||T2|| : 4.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.964312 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052077 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.070033 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.040619 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9923 %
Double Excitation Contribution : 64.0077 %
||T1||/||T2|| : 0.7499
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 | | -0.574866 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598939 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.239998 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.389788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.119987
Printed all double excitations greater than 0.160010
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= 0.304290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165278 4.497430
2 0.313264 8.524346
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= 0.313264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164963 4.488875
2 0.312928 8.515198
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= 0.312928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164974 4.489181
2 0.312940 8.515528
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 -108.862693391794195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8609 %
Double Excitation Contribution : 5.1391 %
||T1||/||T2|| : 4.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969009 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072839 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.108278 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.059800 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194793
Printed all double excitations greater than 0.045339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9276 %
Double Excitation Contribution : 4.0724 %
||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 | 25 | | 0.963634 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.051329 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.068753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040360
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169618 4.615534
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169487 4.611986
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169491 4.612082
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 -109.006142404794403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7638 %
Double Excitation Contribution : 5.2362 %
||T1||/||T2|| : 4.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.968342 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072850 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.110689 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.061328 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194693
Printed all double excitations greater than 0.045766
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147686309 3.1230133110
2 0.2613483727 7.1116509820
3 0.5103812157 13.8881793543
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.060864671460365
@@ 6 2 -108.914284929676171
@@ 6 3 -108.665252086657773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.1954 % / 0.9328 %
||T1||/||T2|| : 9.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.985739 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026648 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035933 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0441 %
Double Excitation Contribution (+/-): 0.1183 % / 0.8376 %
||T1||/||T2|| : 10.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.973779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026147 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025206 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
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 : 13.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1850 %
Double Excitation Contribution (+/-): 10.0595 % / 71.7555 %
||T1||/||T2|| : 0.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.133196 |
| 6 1 | 1 2 | 9 | | -0.389398 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.591714 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.283469 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.545885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.085288
Printed all double excitations greater than 0.180903
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= 0.510381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118437 3.222822
2 0.264888 7.207972
3 0.515693 14.032717
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= 0.515693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118202 3.216451
2 0.264660 7.201757
3 0.515344 14.023236
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= 0.515344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118218 3.216863
2 0.264674 7.202151
3 0.515368 14.023871
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.660265497270132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9456 %
||T1||/||T2|| : 9.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.985518 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026335 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.036660 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0460 %
Double Excitation Contribution (+/-): 0.1176 % / 0.8364 %
||T1||/||T2|| : 10.1891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.973514 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025962 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025105 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6408 %
Double Excitation Contribution (+/-): 9.4726 % / 69.8866 %
||T1||/||T2|| : 0.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.133912 |
| 6 1 | 1 2 | 9 | | -0.419968 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.576594 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.275101 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.547475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.090864
Printed all double excitations greater than 0.178168
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= 0.264674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127099 3.458536
2 0.273601 7.445073
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= 0.273601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126843 3.451586
2 0.273343 7.438040
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= 0.273343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126851 3.451782
2 0.273350 7.438238
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 -108.902283071191349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.1867 % / 0.9741 %
||T1||/||T2|| : 9.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.984941 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025496 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038218 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0518 %
Double Excitation Contribution (+/-): 0.1159 % / 0.8323 %
||T1||/||T2|| : 10.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.972764 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025421 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.024775 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.023522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019475
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130622 3.554398
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130537 3.552091
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 -109.045096359951700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8325 %
Double Excitation Contribution (+/-): 0.1838 % / 0.9837 %
||T1||/||T2|| : 9.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.984686 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025120 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.038726 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021610
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.574971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531337991 4.1669826438
2 0.3006575375 8.1813077675
3 0.5052291070 13.7479833440
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.022499503236205
@@ 7 2 -108.874975764907887
@@ 7 3 -108.670404195393729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution : 4.8376 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.970927 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072406 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.054767 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.100713 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9329 %
Double Excitation Contribution : 4.0671 %
||T1||/||T2|| : 4.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.964594 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052368 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.070514 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.040941 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1674 %
Double Excitation Contribution : 64.8326 %
||T1||/||T2|| : 0.7365
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 | | -0.568441 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.244207 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603565 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.390265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.118604
Printed all double excitations greater than 0.161037
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= 0.505229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156918 4.269952
2 0.304486 8.285479
3 0.509274 13.858042
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= 0.509274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156716 4.264449
2 0.304279 8.279865
3 0.509053 13.852033
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= 0.509053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156726 4.264737
2 0.304290 8.280161
3 0.509067 13.852414
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.666566438865686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0659 %
Double Excitation Contribution : 4.9341 %
||T1||/||T2|| : 4.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072592 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056443 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.103161 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9310 %
Double Excitation Contribution : 4.0690 %
||T1||/||T2|| : 4.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.964312 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052077 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.070033 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.040619 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9923 %
Double Excitation Contribution : 64.0077 %
||T1||/||T2|| : 0.7499
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 | | -0.574866 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.239998 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598939 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.389788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.119987
Printed all double excitations greater than 0.160010
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= 0.304290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165278 4.497430
2 0.313264 8.524346
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= 0.313264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164963 4.488875
2 0.312928 8.515198
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= 0.312928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164974 4.489181
2 0.312940 8.515528
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 -108.862693391794195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8609 %
Double Excitation Contribution : 5.1391 %
||T1||/||T2|| : 4.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969009 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072839 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.059800 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.108278 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194793
Printed all double excitations greater than 0.045339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9276 %
Double Excitation Contribution : 4.0724 %
||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 | 28 | | 0.963634 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.051329 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.068753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040360
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169618 4.615534
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169487 4.611986
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169491 4.612082
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 -109.006142404794403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7638 %
Double Excitation Contribution : 5.2362 %
||T1||/||T2|| : 4.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.968342 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072850 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.061328 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.110689 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194693
Printed all double excitations greater than 0.045766
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147686309 3.1230133110
2 0.2613483727 7.1116509820
3 0.5103812157 13.8881793543
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.060864671460365
@@ 7 2 -108.914284929676171
@@ 7 3 -108.665252086657773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.1954 % / 0.9328 %
||T1||/||T2|| : 9.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.985739 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026648 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035933 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0441 %
Double Excitation Contribution (+/-): 0.1183 % / 0.8376 %
||T1||/||T2|| : 10.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.973779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026147 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025206 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
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 : 13.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1850 %
Double Excitation Contribution (+/-): 10.0595 % / 71.7555 %
||T1||/||T2|| : 0.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.133196 |
| 7 1 | 1 2 | 9 | | -0.389398 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.283469 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.591714 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.545885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.085288
Printed all double excitations greater than 0.180903
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= 0.510381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118437 3.222822
2 0.264888 7.207972
3 0.515693 14.032717
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= 0.515693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118202 3.216451
2 0.264660 7.201757
3 0.515344 14.023236
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= 0.515344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118218 3.216863
2 0.264674 7.202151
3 0.515368 14.023871
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.660265497270132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9456 %
||T1||/||T2|| : 9.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.985518 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026335 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.036660 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0460 %
Double Excitation Contribution (+/-): 0.1176 % / 0.8364 %
||T1||/||T2|| : 10.1891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.973514 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025962 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025105 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6408 %
Double Excitation Contribution (+/-): 9.4726 % / 69.8866 %
||T1||/||T2|| : 0.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.133912 |
| 7 1 | 1 2 | 9 | | -0.419968 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.275101 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.576594 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.547475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.090864
Printed all double excitations greater than 0.178168
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= 0.264674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127099 3.458536
2 0.273601 7.445073
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= 0.273601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126843 3.451586
2 0.273343 7.438040
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= 0.273343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126851 3.451782
2 0.273350 7.438238
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 -108.902283071191349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.1867 % / 0.9741 %
||T1||/||T2|| : 9.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.984941 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025496 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038218 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0518 %
Double Excitation Contribution (+/-): 0.1159 % / 0.8323 %
||T1||/||T2|| : 10.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.972764 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.025421 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.024775 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.023522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019475
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130622 3.554398
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130537 3.552091
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 -109.045096359951700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8325 %
Double Excitation Contribution (+/-): 0.1838 % / 0.9837 %
||T1||/||T2|| : 9.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.984686 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025120 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.038726 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021610
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.806753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0723654179 1.9691631909
2 0.0981705879 2.6713575866
3 0.7239566081 19.6998614141
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.103267884436988
@@ 8 2 -109.077462714430169
@@ 8 3 -108.451676694279598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9298 %
Double Excitation Contribution : 2.0702 %
||T1||/||T2|| : 6.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.697860 |
| 7 2 | 1 1 | 10 | | 0.697860 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007842 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007842 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010043 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010043 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012610 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012622 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.010436 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009526 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007230 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007603 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007230 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007603 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.009423 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.007860 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009526 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014104 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013380 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012622 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.009423 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.007860 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009526 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.010436 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009526 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014104 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012610 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013380 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006087 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006087 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006471 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006471 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023694 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008233 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023694 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008233 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005832 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008918 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007825 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006752 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007529 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014745 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007314 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007314 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008679 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008679 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006696 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007586 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008693 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024903 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006696 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007586 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008693 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008648 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006339 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024903 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023694 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008233 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023694 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008233 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007314 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005832 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008918 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007825 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006752 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007529 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014745 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007314 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006696 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006696 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007586 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008679 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007586 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008679 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024903 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024903 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008693 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008693 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008648 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006339 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012622 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.005888 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009526 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010327 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006364 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006897 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006502 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017099 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006371 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007943 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005926 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006901 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.020238 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006293 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014104 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007445 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017868 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006318 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005899 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009526 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.005761 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009179 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006102 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006502 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.005888 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012622 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009526 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006901 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009526 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007943 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006364 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007445 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017868 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006318 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017099 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005926 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.020238 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006293 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014104 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006371 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.005761 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010327 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006897 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009179 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006102 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.005755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6226 %
Double Excitation Contribution : 3.3774 %
||T1||/||T2|| : 5.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693728 |
| 7 2 | 1 1 | 10 | | 0.693728 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.038519 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072954 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.038519 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9237 %
Double Excitation Contribution : 99.0763 %
||T1||/||T2|| : 0.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.033663 |
| 6 3 | 2 1 | 19 | | -0.027195 |
| 7 2 | 1 1 | 10 | | -0.033663 |
| 7 2 | 2 1 | 11 | | -0.027195 |
| 8 1 | 1 3 | 7 | | -0.070821 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.677127 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.677125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.019222
Printed all double excitations greater than 0.199074
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= 0.723957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086916 2.365111
2 0.111349 3.029958
3 0.735888 20.024533
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= 0.735888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085047 2.314243
2 0.109645 2.983595
3 0.734300 19.981319
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= 0.734300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085296 2.321017
2 0.109872 2.989772
3 0.734514 19.987142
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= 0.734514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085263 2.320134
2 0.109844 2.989012
3 0.734485 19.986361
Converged root to diff. 0.000029 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.441148013311448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8850 %
Double Excitation Contribution : 2.1150 %
||T1||/||T2|| : 6.8030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.697526 |
| 7 2 | 1 1 | 10 | | 0.697526 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007940 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007940 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010179 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010179 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012827 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012681 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014060 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009408 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007901 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.007997 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007901 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.007997 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012412 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.009641 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009408 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014165 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013698 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012681 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012412 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.009641 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009408 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014060 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009408 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014165 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012827 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013698 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006072 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006072 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006514 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006514 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023799 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008258 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023799 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008258 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005866 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008960 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007756 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006661 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007559 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014831 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007395 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007395 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008907 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008907 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006722 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007575 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008722 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025005 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006722 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007575 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008722 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008688 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006383 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025005 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023799 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008258 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023799 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008258 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007395 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005866 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008960 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007756 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006661 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007559 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014831 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007395 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006722 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006722 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007575 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008907 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007575 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008907 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025005 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025005 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008722 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008722 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008688 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006383 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012681 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009408 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010330 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006357 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006883 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006163 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017266 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006350 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007984 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005935 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.018981 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006028 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014165 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007455 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018137 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006296 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005941 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.006318 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009408 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009226 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006159 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006163 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012681 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009408 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.006318 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009408 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007984 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006357 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007455 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018137 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006296 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017266 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005935 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.018981 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006028 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014165 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006350 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010330 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006883 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009226 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006159 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.005817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5453 %
Double Excitation Contribution : 3.4547 %
||T1||/||T2|| : 5.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693293 |
| 7 2 | 1 1 | 10 | | 0.693293 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.038911 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072867 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.038911 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9427 %
Double Excitation Contribution : 99.0573 %
||T1||/||T2|| : 0.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.032780 |
| 6 3 | 2 1 | 19 | | -0.028145 |
| 7 2 | 1 1 | 10 | | -0.032780 |
| 7 2 | 2 1 | 11 | | -0.028145 |
| 8 1 | 1 3 | 7 | | -0.072179 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674032 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.019419
Printed all double excitations greater than 0.199055
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= 0.109844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137522 3.742157
2 0.158689 4.318149
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= 0.158689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135228 3.679729
2 0.156491 4.258328
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= 0.156491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135333 3.682588
2 0.156591 4.261068
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= 0.156591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135328 3.682461
2 0.156587 4.260946
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 -109.019046421246102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5101 %
Double Excitation Contribution : 2.4899 %
||T1||/||T2|| : 6.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.695301 |
| 7 2 | 1 1 | 10 | | 0.695301 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008497 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008497 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010832 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010832 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013576 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012830 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027509 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011838 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009025 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010798 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009614 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010798 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009614 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023414 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015963 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006820 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009025 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014309 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014893 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012830 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023414 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015963 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006820 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009025 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027509 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011838 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009025 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014309 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013576 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014893 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006776 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006776 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024082 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008332 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024082 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008332 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009097 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007368 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007611 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015116 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007679 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007679 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.006743 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009758 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009758 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006803 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007480 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008810 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025267 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006803 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007480 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008810 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008805 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006558 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025267 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024082 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008332 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024082 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008332 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007679 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009097 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007368 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007611 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015116 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007679 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006803 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.006743 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006803 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007480 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009758 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007480 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009758 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025267 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025267 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008810 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008810 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008805 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006558 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012830 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011485 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008611 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009025 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010234 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006788 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017641 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008059 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007389 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013366 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014309 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007449 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018958 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012736 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009025 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009387 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006320 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011485 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008611 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012830 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009025 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007389 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012736 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009025 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008059 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007449 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018958 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017641 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013366 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014309 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010234 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006788 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009387 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.006312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0738 %
Double Excitation Contribution : 3.9262 %
||T1||/||T2|| : 4.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690764 |
| 7 2 | 1 1 | 10 | | 0.690764 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071191 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039629
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136345 3.710147
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136300 3.708899
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.039333761438272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5002 %
Double Excitation Contribution : 2.4998 %
||T1||/||T2|| : 6.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.695243 |
| 7 2 | 1 1 | 10 | | 0.695243 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008509 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008509 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010846 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010846 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013585 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012831 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027757 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011968 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009017 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010859 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009647 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010859 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009647 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023618 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016080 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006876 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009017 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014309 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014910 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012831 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023618 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016080 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006876 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009017 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027757 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011968 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009017 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014309 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013585 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014910 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006782 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006782 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024084 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008332 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024084 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008332 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009099 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007360 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007610 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015119 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.007684 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.007684 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.006764 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009771 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009771 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006804 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007477 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008811 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025269 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006804 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007477 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008811 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008808 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.006560 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025269 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024084 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008332 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024084 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008332 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.007684 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009099 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007360 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007610 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015119 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.007684 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006804 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.006764 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006804 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007477 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009771 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007477 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009771 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025269 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025269 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008811 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008811 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008808 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.006560 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012831 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011757 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008748 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009017 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010230 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006785 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017641 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008058 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007618 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013251 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014309 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007449 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018966 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012860 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009017 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009390 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011757 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008748 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012831 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009017 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007618 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012860 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009017 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008058 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007449 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018966 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017641 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013251 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014309 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010230 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006785 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.006324
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.726250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0634111130 1.7255041592
2 0.0937419839 2.5508491407
3 0.6020667978 16.3830709547
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.112222189365639
@@ 8 2 -109.081891318463917
@@ 8 3 -108.573566504580640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3901 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5018 %
||T1||/||T2|| : 12.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.701057 |
| 7 2 | 1 1 | 10 | | 0.701057 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004547 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004547 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006115 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006115 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007254 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006585 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005170 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006585 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005170 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011258 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004764 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003667 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007325 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011258 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003592 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004764 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007254 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003667 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003163 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003163 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003713 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003713 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012467 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004254 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003781 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006205 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004463 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003205 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003753 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004003 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003684 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007604 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003537 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003700 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003372 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003333 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005726 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004704 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007949 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014389 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003618 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003579 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003473 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004163 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003836 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003352 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005690 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004429 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003295 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004062 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004403 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004484 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003125 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012744 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003781 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006205 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012467 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004254 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003537 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004463 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003205 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003753 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004003 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003684 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007604 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003700 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003372 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003295 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003333 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005726 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003579 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003473 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003836 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004704 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004062 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004163 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005690 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004429 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012744 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004403 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007949 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014389 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003618 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003352 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004484 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003125 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005873 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006563 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004911 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004369 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005340 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003552 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005404 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004161 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006502 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007095 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007304 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003837 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009183 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003155 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004803 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003273 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007325 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003592 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005873 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006563 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004911 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006502 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004161 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003837 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009183 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003155 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005404 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007095 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007304 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004369 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005340 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003552 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004803 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.003124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9234 %
Double Excitation Contribution (+/-): 0.1233 % / 0.9533 %
||T1||/||T2|| : 9.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.700650 |
| 7 2 | 1 1 | 10 | | -0.700650 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021631 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037471 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021631 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7580 %
Double Excitation Contribution (+/-): 0.7252 % / 97.5168 %
||T1||/||T2|| : 0.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.034645 |
| 8 1 | 1 3 | 7 | | -0.120544 |
| 8 1 | 3 3 | 9 | | -0.028288 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682927 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.026518
Printed all double excitations greater than 0.198234
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= 0.602067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073683 2.005011
2 0.104180 2.834876
3 0.609862 16.595177
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= 0.609862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073132 1.990032
2 0.103611 2.819407
3 0.609402 16.582685
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= 0.609402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073164 1.990888
2 0.103644 2.820284
3 0.609429 16.583408
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.566204263206501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3844 %
Double Excitation Contribution (+/-): 0.1047 % / 0.5109 %
||T1||/||T2|| : 12.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.700820 |
| 7 2 | 1 1 | 10 | | 0.700820 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004626 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004626 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006191 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006191 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007304 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003914 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003198 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006900 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005341 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006900 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005341 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012150 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005273 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003745 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006905 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012150 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003455 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005273 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003914 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003198 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007304 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003745 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003165 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003165 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003749 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003749 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012482 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004261 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003787 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006218 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004474 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003217 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003716 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004017 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003689 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007634 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003557 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003750 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003386 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003499 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005855 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004785 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007250 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014444 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003636 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003592 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003485 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004171 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003827 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005697 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004441 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003303 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004067 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004410 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004502 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003145 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012752 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003787 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006218 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012482 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004261 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003557 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004474 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003217 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003716 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004017 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003689 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007634 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003750 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003386 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003303 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003499 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005855 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003592 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003485 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003827 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004785 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004067 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004171 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005697 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004441 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012752 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004410 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007250 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014444 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003636 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004502 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003145 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005886 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006579 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004885 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004350 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005327 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003545 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005426 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004163 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005480 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006492 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007315 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003836 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009198 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004819 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003281 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006905 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003455 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005886 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006579 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004885 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005480 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004163 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003836 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009198 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005426 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006492 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007315 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004350 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005327 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003545 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004819 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9196 %
Double Excitation Contribution (+/-): 0.1201 % / 0.9604 %
||T1||/||T2|| : 9.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.700439 |
| 7 2 | 1 1 | 10 | | -0.700439 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021379 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037135 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021379 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8155 %
Double Excitation Contribution (+/-): 0.7251 % / 97.4594 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.035641 |
| 8 1 | 1 3 | 7 | | -0.122372 |
| 8 1 | 3 3 | 9 | | -0.028471 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682354 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.026948
Printed all double excitations greater than 0.198176
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= 0.103644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095897 2.609489
2 0.127599 3.472146
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= 0.127599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095197 2.590445
2 0.126841 3.451508
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= 0.126841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095219 2.591040
2 0.126864 3.452143
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 -109.048769388095252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3677 %
Double Excitation Contribution (+/-): 0.0976 % / 0.5347 %
||T1||/||T2|| : 12.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.700181 |
| 7 2 | 1 1 | 10 | | 0.700181 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004850 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004850 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006378 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006378 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007357 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006014 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004390 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007630 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005731 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007630 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005731 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013956 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006308 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003904 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005885 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013956 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006308 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006014 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004390 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007357 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003904 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003854 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003854 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012461 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004268 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003778 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006233 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004492 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003226 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003607 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004040 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003684 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007687 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003586 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003835 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003382 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003887 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006141 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004942 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005561 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014436 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003646 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003630 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003511 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004182 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003793 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005694 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004460 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003315 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004417 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004533 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003184 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012713 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003778 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006233 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012461 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004268 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003586 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004492 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003226 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003607 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004040 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003684 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007687 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003835 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003382 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003315 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003887 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006141 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003630 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003511 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003793 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004942 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004182 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005694 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004460 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012713 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004417 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005561 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014436 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003646 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004533 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003184 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005897 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006591 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004991 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003412 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004839 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004281 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005264 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003518 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005414 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004135 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003218 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005046 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007313 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003823 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009133 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003537 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004848 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003271 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005885 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004991 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003412 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005897 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006591 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004839 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003218 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003537 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004135 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003823 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009133 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005414 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005046 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007313 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004281 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005264 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003518 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004848 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9155 %
Double Excitation Contribution (+/-): 0.1131 % / 0.9713 %
||T1||/||T2|| : 9.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.699892 |
| 7 2 | 1 1 | 10 | | -0.699892 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035920 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020827
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.095219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096138 2.616058
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096113 2.615366
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 -109.079520351864971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3670 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5356 %
||T1||/||T2|| : 12.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.700151 |
| 7 2 | 1 1 | 10 | | 0.700151 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004859 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004859 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006385 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006385 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007354 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006094 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004437 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007659 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005748 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007659 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005748 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014020 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006347 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003908 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005843 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014020 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006347 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006094 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004437 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007354 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003908 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003859 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003859 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012457 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004268 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003776 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006233 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004493 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003226 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003603 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004040 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003683 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007688 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003587 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003836 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003379 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003904 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006152 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004945 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005493 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014426 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003643 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003632 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003511 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004182 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003791 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005694 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004461 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003315 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004417 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004534 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003185 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012709 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003776 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006233 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012457 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004268 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003587 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004493 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003226 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003603 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004040 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003683 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007688 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003836 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003379 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003315 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003904 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006152 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003632 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003511 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003791 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004945 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004182 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005694 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004461 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012709 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004417 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005493 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014426 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003643 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004534 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003185 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005896 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006590 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005083 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003460 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004838 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004278 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005260 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003517 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005410 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004132 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004992 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007312 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003822 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009125 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003587 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004850 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003269 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005843 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005083 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003460 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005896 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006590 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004838 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003587 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004132 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003822 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009125 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005410 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004992 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007312 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004278 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005260 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003517 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004850 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5914073733
Total MP2 energy: -109.2373712655
Total CC2 energy: -109.2906739726
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6039122 | 16.43329 | 132543.397 | 82.55 |
| ^1Ag | 2 | 0.6274735 | 17.07442 | 137714.505 | 90.51 |
| ^1Ag | 3 | 0.6923687 | 18.84031 | 151957.357 | 57.78 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5522835 | 15.02840 | 121212.224 | 95.07 |
| ^3Ag | 2 | 0.6119379 | 16.65168 | 134304.851 | 96.87 |
| ^3Ag | 3 | 0.7062504 | 19.21805 | 155004.047 | 89.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4530137 | 12.32713 | 99425.011 | 77.24 |
| ^1B3u | 2 | 0.6624327 | 18.02571 | 145387.174 | 94.41 |
| ^1B3u | 3 | 0.7373954 | 20.06555 | 161839.577 | 86.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3955967 | 10.76473 | 86823.429 | 94.87 |
| ^3B3u | 2 | 0.6406206 | 17.43217 | 140599.960 | 98.27 |
| ^3B3u | 3 | 0.7202588 | 19.59924 | 158078.534 | 93.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4530142 | 12.32714 | 99425.125 | 77.24 |
| ^1B2u | 2 | 0.6624327 | 18.02571 | 145387.171 | 94.41 |
| ^1B2u | 3 | 0.7373947 | 20.06553 | 161839.427 | 86.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3955964 | 10.76473 | 86823.379 | 94.87 |
| ^3B2u | 2 | 0.6406208 | 17.43218 | 140600.021 | 98.27 |
| ^3B2u | 3 | 0.7202568 | 19.59918 | 158078.087 | 93.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7099669 | 19.31918 | 155819.728 | 54.98 |
| ^1B1g | 2 | 0.7188203 | 19.56010 | 157762.819 | 56.03 |
| ^1B1g | 3 | 0.8582925 | 23.35533 | 188373.430 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7149403 | 19.45452 | 156911.260 | 85.61 |
| ^3B1g | 2 | 0.7177567 | 19.53115 | 157529.384 | 82.82 |
| ^3B1g | 3 | 0.8587238 | 23.36706 | 188468.091 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2805419 | 7.63393 | 61571.825 | 96.78 |
| ^1B1u | 2 | 0.3480259 | 9.47027 | 76382.850 | 95.71 |
| ^1B1u | 3 | 0.4997806 | 13.59972 | 109689.151 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1574275 | 4.28382 | 34551.338 | 99.28 |
| ^3B1u | 2 | 0.2062036 | 5.61109 | 45256.464 | 99.24 |
| ^3B1u | 3 | 0.3486360 | 9.48687 | 76516.764 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2417508 | 6.57837 | 53058.159 | 93.59 |
| ^1B2g | 2 | 0.4297488 | 11.69406 | 94318.950 | 97.09 |
| ^1B2g | 3 | 0.6688764 | 18.20105 | 146801.410 | 80.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2067895 | 5.62703 | 45385.060 | 98.23 |
| ^3B2g | 2 | 0.3850714 | 10.47832 | 84513.393 | 99.18 |
| ^3B2g | 3 | 0.6550289 | 17.82424 | 143762.236 | 95.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2417508 | 6.57837 | 53058.159 | 93.59 |
| ^1B3g | 2 | 0.4297488 | 11.69406 | 94318.950 | 97.09 |
| ^1B3g | 3 | 0.6688764 | 18.20105 | 146801.410 | 80.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2067895 | 5.62703 | 45385.060 | 98.23 |
| ^3B3g | 2 | 0.3850714 | 10.47832 | 84513.393 | 99.18 |
| ^3B3g | 3 | 0.6550289 | 17.82424 | 143762.236 | 95.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2497019 | 6.79473 | 54803.236 | 97.35 |
| ^1Au | 2 | 0.2805421 | 7.63394 | 61571.871 | 96.78 |
| ^1Au | 3 | 0.8744642 | 23.79538 | 191922.697 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2062022 | 5.61105 | 45256.153 | 99.24 |
| ^3Au | 2 | 0.2460248 | 6.69468 | 53996.207 | 99.00 |
| ^3Au | 3 | 0.8707475 | 23.69424 | 191106.975 | 97.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6867618141
2 ^1Ag -108.6632005138
3 ^1Ag -108.5983053045
1 ^3Ag -108.7383904397
2 ^3Ag -108.6787360398
3 ^3Ag -108.5844235618
1 ^1B3u -108.8376602866
2 ^1B3u -108.6282412588
3 ^1B3u -108.5532785949
1 ^3B3u -108.8950773207
2 ^3B3u -108.6500534126
3 ^3B3u -108.5704151691
1 ^1B2u -108.8376597669
2 ^1B2u -108.6282412719
3 ^1B2u -108.5532792798
1 ^3B2u -108.8950775477
2 ^3B2u -108.6500531356
3 ^3B2u -108.5704172044
1 ^1B1g -108.5807070441
2 ^1B1g -108.5718536713
3 ^1B1g -108.4323814664
1 ^3B1g -108.5757336601
2 ^3B1g -108.5729172798
3 ^3B1g -108.4319501570
1 ^1B1u -109.0101320931
2 ^1B1u -108.9426480970
3 ^1B1u -108.7908934223
1 ^3B1u -109.1332464923
2 ^3B1u -109.0844703490
3 ^3B1u -108.9420379417
1 ^1B2g -109.0489232123
2 ^1B2g -108.8609252110
3 ^1B2g -108.6217975272
1 ^3B2g -109.0838844231
2 ^3B2g -108.9056026180
3 ^3B2g -108.6356450231
1 ^1B3g -109.0489232123
2 ^1B3g -108.8609252110
3 ^1B3g -108.6217975272
1 ^3B3g -109.0838844231
2 ^3B3g -108.9056026180
3 ^3B3g -108.6356450231
1 ^1Au -109.0409720522
2 ^1Au -109.0101318855
3 ^1Au -108.4162098160
1 ^3Au -109.0844717665
2 ^3Au -109.0446491473
3 ^3Au -108.4199265153
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.2906739726
Total CCSD energy: -109.1168664670
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2586793 | 7.03902 | 56773.554 | 0.94 |
| ^1Ag | 2 | 0.3214642 | 8.74749 | 70553.243 | 0.03 |
| ^1Ag | 3 | 0.3922141 | 10.67269 | 86081.040 | 5.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4485861 | 12.20665 | 98453.277 | 9.21 |
| ^3Ag | 2 | 0.4654223 | 12.66478 | 102148.380 | 11.90 |
| ^3Ag | 3 | 0.5573470 | 15.16618 | 122323.516 | 94.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3565048 | 9.70099 | 78243.764 | 21.03 |
| ^1B3u | 2 | 0.4060275 | 11.04857 | 89112.744 | 0.04 |
| ^1B3u | 3 | 0.4542622 | 12.36110 | 99699.017 | 12.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3277707 | 8.91909 | 71937.343 | 1.96 |
| ^3B3u | 2 | 0.3617833 | 9.84462 | 79402.247 | 77.42 |
| ^3B3u | 3 | 0.4073964 | 11.08582 | 89413.177 | 69.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3565048 | 9.70099 | 78243.756 | 21.03 |
| ^1B2u | 2 | 0.4060275 | 11.04857 | 89112.735 | 0.04 |
| ^1B2u | 3 | 0.4542622 | 12.36110 | 99699.033 | 12.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3277707 | 8.91909 | 71937.343 | 1.96 |
| ^3B2u | 2 | 0.3617833 | 9.84462 | 79402.247 | 77.42 |
| ^3B2u | 3 | 0.4073964 | 11.08582 | 89413.177 | 69.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3214641 | 8.74748 | 70553.206 | 0.02 |
| ^1B1g | 2 | 0.3922123 | 10.67264 | 86080.659 | 3.18 |
| ^1B1g | 3 | 0.3992858 | 10.86512 | 87633.108 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2576487 | 7.01098 | 56547.355 | 0.19 |
| ^3B1g | 2 | 0.3181234 | 8.65658 | 69820.007 | 0.68 |
| ^3B1g | 3 | 0.4157229 | 11.31239 | 91240.621 | 7.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1859144 | 5.05899 | 40803.500 | 94.95 |
| ^1B1u | 2 | 0.2882518 | 7.84373 | 63263.957 | 95.23 |
| ^1B1u | 3 | 0.5713529 | 15.54730 | 125397.470 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0292515 | 0.79598 | 6419.973 | 99.43 |
| ^3B1u | 2 | 0.1042987 | 2.83811 | 22890.927 | 99.31 |
| ^3B1u | 3 | 0.2852594 | 7.76230 | 62607.199 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1848444 | 5.02987 | 40568.666 | 94.60 |
| ^1B2g | 2 | 0.3380107 | 9.19774 | 74184.776 | 95.93 |
| ^1B2g | 3 | 0.5749706 | 15.64575 | 126191.454 | 54.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1399591 | 3.80848 | 30717.465 | 98.84 |
| ^3B2g | 2 | 0.2895859 | 7.88003 | 63556.759 | 99.07 |
| ^3B2g | 3 | 0.5865715 | 15.96142 | 128737.559 | 87.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1848444 | 5.02987 | 40568.666 | 94.60 |
| ^1B3g | 2 | 0.3380107 | 9.19774 | 74184.776 | 95.93 |
| ^1B3g | 3 | 0.5749706 | 15.64575 | 126191.454 | 54.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1399591 | 3.80848 | 30717.465 | 98.84 |
| ^3B3g | 2 | 0.2895859 | 7.88003 | 63556.759 | 99.07 |
| ^3B3g | 3 | 0.5865715 | 15.96142 | 128737.559 | 87.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1623850 | 4.41872 | 35639.378 | 96.56 |
| ^1Au | 2 | 0.1859145 | 5.05899 | 40803.514 | 94.95 |
| ^1Au | 3 | 0.8067531 | 21.95287 | 177061.841 | 77.80 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1042986 | 2.83811 | 22890.907 | 99.31 |
| ^3Au | 2 | 0.1446820 | 3.93700 | 31754.029 | 98.88 |
| ^3Au | 3 | 0.7262499 | 19.76226 | 159393.422 | 3.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8581871197
2 ^1Ag -108.7954022361
3 ^1Ag -108.7246523864
1 ^3Ag -108.6682803253
2 ^3Ag -108.6514441969
3 ^3Ag -108.5595195144
1 ^1B3u -108.7603616425
2 ^1B3u -108.7108389268
3 ^1B3u -108.6626043168
1 ^3B3u -108.7890958111
2 ^3B3u -108.7550832082
3 ^3B3u -108.7094700531
1 ^1B2u -108.7603616813
2 ^1B2u -108.7108389668
3 ^1B2u -108.6626042445
1 ^3B2u -108.7890958108
2 ^3B2u -108.7550832083
3 ^3B2u -108.7094700520
1 ^1B1g -108.7954024035
2 ^1B1g -108.7246541223
3 ^1B1g -108.7175806436
1 ^3B1g -108.8592177584
2 ^3B1g -108.7987431056
3 ^3B1g -108.7011436049
1 ^1B1u -108.9309520384
2 ^1B1u -108.8286146669
3 ^1B1u -108.5455135479
1 ^3B1u -109.0876149180
2 ^3B1u -109.0125677288
3 ^3B1u -108.8316070743
1 ^1B2g -108.9320220220
2 ^1B2g -108.7788557543
3 ^1B2g -108.5418958924
1 ^3B2g -108.9769073952
2 ^3B2g -108.8272805648
3 ^3B2g -108.5302949848
1 ^1B3g -108.9320220220
2 ^1B3g -108.7788557543
3 ^1B3g -108.5418958924
1 ^3B3g -108.9769073952
2 ^3B3g -108.8272805648
3 ^3B3g -108.5302949848
1 ^1Au -108.9544815093
2 ^1Au -108.9309519742
3 ^1Au -108.3101133514
1 ^3Au -109.0125678184
2 ^3Au -108.9721844645
3 ^3Au -108.3906165903
Total SCF energy: -108.5914073733
Total RSTAR energy: -109.1168664670
Total CC3 energy: -109.1756333024
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1960610 | 5.33509 | 43030.409 | 0.71 |
| ^1Ag | 2 | 0.2672329 | 7.27178 | 58650.833 | 0.02 |
| ^1Ag | 3 | 0.3221993 | 8.76749 | 70714.571 | 1.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3656576 | 9.95005 | 80252.575 | 5.68 |
| ^3Ag | 2 | 0.3782123 | 10.29168 | 83008.009 | 3.35 |
| ^3Ag | 3 | 0.5396773 | 14.68537 | 118445.482 | 82.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2784148 | 7.57605 | 61104.991 | 8.54 |
| ^1B3u | 2 | 0.3277265 | 8.91789 | 71927.656 | 0.03 |
| ^1B3u | 3 | 0.3725578 | 10.13781 | 81766.996 | 1.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2444955 | 6.65306 | 53660.553 | 2.01 |
| ^3B3u | 2 | 0.2874194 | 7.82108 | 63081.257 | 19.57 |
| ^3B3u | 3 | 0.3484573 | 9.48200 | 76477.527 | 5.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2784148 | 7.57605 | 61104.991 | 8.54 |
| ^1B2u | 2 | 0.3277265 | 8.91789 | 71927.656 | 0.03 |
| ^1B2u | 3 | 0.3725578 | 10.13781 | 81766.996 | 1.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2444955 | 6.65306 | 53660.550 | 2.01 |
| ^3B2u | 2 | 0.2874123 | 7.82089 | 63079.703 | 19.56 |
| ^3B2u | 3 | 0.3066867 | 8.34537 | 67309.944 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2672327 | 7.27177 | 58650.797 | 0.02 |
| ^1B1g | 2 | 0.3221968 | 8.76742 | 70714.032 | 0.59 |
| ^1B1g | 3 | 0.3328284 | 9.05672 | 73047.388 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1991206 | 5.41835 | 43701.913 | 0.19 |
| ^3B1g | 2 | 0.2508307 | 6.82545 | 55050.982 | 0.55 |
| ^3B1g | 3 | 0.3489467 | 9.49532 | 76584.947 | 2.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1565903 | 4.26104 | 34367.594 | 96.07 |
| ^1B1u | 2 | 0.2052156 | 5.58420 | 45039.615 | 96.42 |
| ^1B1u | 3 | 0.4421941 | 12.03271 | 97050.397 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0391077 | 1.06418 | 8583.155 | 99.37 |
| ^3B1u | 2 | 0.0961152 | 2.61543 | 21094.837 | 99.37 |
| ^3B1u | 3 | 0.2759743 | 7.50964 | 60569.364 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1694909 | 4.61208 | 37198.952 | 94.76 |
| ^1B2g | 2 | 0.3129399 | 8.51553 | 68682.371 | 95.93 |
| ^1B2g | 3 | 0.5090669 | 13.85241 | 111727.261 | 35.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1305369 | 3.55209 | 28649.547 | 98.83 |
| ^3B2g | 2 | 0.2733502 | 7.43824 | 59993.441 | 99.05 |
| ^3B2g | 3 | 0.5153678 | 14.02387 | 113110.158 | 20.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1694909 | 4.61208 | 37198.952 | 94.76 |
| ^1B3g | 2 | 0.3129399 | 8.51553 | 68682.371 | 95.93 |
| ^1B3g | 3 | 0.5090669 | 13.85241 | 111727.261 | 35.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1305369 | 3.55209 | 28649.547 | 98.83 |
| ^3B3g | 2 | 0.2733502 | 7.43824 | 59993.441 | 99.05 |
| ^3B3g | 3 | 0.5153678 | 14.02387 | 113110.158 | 20.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1362995 | 3.70890 | 29914.291 | 97.50 |
| ^1Au | 2 | 0.1565869 | 4.26095 | 34366.848 | 96.07 |
| ^1Au | 3 | 0.7344853 | 19.98636 | 161200.887 | 0.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0961130 | 2.61537 | 21094.354 | 99.37 |
| ^3Au | 2 | 0.1268639 | 3.45214 | 27843.411 | 98.92 |
| ^3Au | 3 | 0.6094290 | 16.58341 | 133754.212 | 1.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9795723291
2 ^1Ag -108.9084004396
3 ^1Ag -108.8534340073
1 ^3Ag -108.8099756619
2 ^3Ag -108.7974209795
3 ^3Ag -108.6359559736
1 ^1B3u -108.8972184736
2 ^1B3u -108.8479067854
3 ^1B3u -108.8030754532
1 ^3B3u -108.9311378287
2 ^3B3u -108.8882139463
3 ^3B3u -108.8271760471
1 ^1B2u -108.8972184736
2 ^1B2u -108.8479067854
3 ^1B2u -108.8030754532
1 ^3B2u -108.9311378454
2 ^3B2u -108.8882210234
3 ^3B2u -108.8689466280
1 ^1B1g -108.9084006060
2 ^1B1g -108.8534364620
3 ^1B1g -108.8428049099
1 ^3B1g -108.9765127339
2 ^3B1g -108.9248025682
3 ^3B1g -108.8266866039
1 ^1B1u -109.0190430188
2 ^1B1u -108.9704177149
3 ^1B1u -108.7334391531
1 ^3B1u -109.1365255720
2 ^3B1u -109.0795181506
3 ^3B1u -108.8996589707
1 ^1B2g -109.0061424048
2 ^1B2g -108.8626933918
3 ^1B2g -108.6665664389
1 ^3B2g -109.0450963600
2 ^3B2g -108.9022830712
3 ^3B2g -108.6602654973
1 ^1B3g -109.0061424048
2 ^1B3g -108.8626933918
3 ^1B3g -108.6665664389
1 ^3B3g -109.0450963600
2 ^3B3g -108.9022830712
3 ^3B3g -108.6602654973
1 ^1Au -109.0393337614
2 ^1Au -109.0190464212
3 ^1Au -108.4411480133
1 ^3Au -109.0795203519
2 ^3Au -109.0487693881
3 ^3Au -108.5662042632
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12828.981 3307.104
Date and time (Linux) : Wed Oct 9 09:31:40 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 33 minutes 50 seconds
Total wall time used in DALTON: 55 minutes 7 seconds
Date and time (Linux) : Wed Oct 9 09:31:40 2019
Host name : nazare079.cluster
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