loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

18626 lines
850 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:31:43 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 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 0.30 seconds
Total CPU time used in HERMIT: 0.32 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
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:31:43 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.597593500 1.89D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012486
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.756953684 3.16D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010308
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.762223944 7.32D-02 -5.27D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011931
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.762717365 1.54D-02 -4.93D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011277
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.762742263 3.12D-03 -2.49D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011390
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.762743326 4.04D-04 -1.06D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011357
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.762743341 4.12D-05 -1.48D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011359
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.762743341 6.97D-06 -1.94D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011359
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.762743341 5.84D-07 -5.63D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.762743340703 5.84D-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 -15.77353537 -1.26596145 -0.59068718 0.38822963 0.58310011
1.08163423 1.64335118 1.89424342 2.83484175 3.85522965
3.96703575 4.73214202 5.56728051 6.20159729 8.30665392
11.67783103
2 B3u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
4.09740865 4.99965820 5.44167326
3 B2u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
4.09740865 4.99965820 5.44167326
4 B1g 1.08163423 3.85522965 4.73214202
5 B1u -15.77261348 -0.87365064 0.31487356 0.54517018 0.81076973
1.39844982 1.82607476 1.96991458 4.04751249 4.60864742
4.78667054 4.91390605 6.07915838 8.80293996 10.13925733
11.78542200
6 B2g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
4.93851216 5.59689683 5.93136501
7 B3g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
4.93851216 5.59689683 5.93136501
8 Au 1.39844982 4.60864742 4.91390605
E(LUMO) : 0.02677818 au (symmetry 6)
- E(HOMO) : -0.50447378 au (symmetry 2)
------------------------------------------
gap : 0.53125196 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.130 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.762743340703
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.910891488851
@ Final gradient norm: 0.000000583690
Date and time (Linux) : Wed Oct 9 09:31:43 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 0.7047 -0.0079 0.0030 0.0220 -0.0403 -0.0000 0.2314
2 N :s -0.0097 0.6368 0.2239 -0.2305 -0.1205 -0.0000 1.1697
3 N :s 0.0027 0.0037 -0.0052 -0.5706 -0.0531 0.0000 -0.7079
4 N :s 0.0005 -0.0878 0.1406 2.2801 0.0362 0.0000 1.2869
5 N :pz -0.0037 -0.1885 0.6711 -0.1106 -0.0006 0.0000 -0.1222
6 N :pz 0.0026 0.0094 -0.0252 -0.0817 1.0347 -0.0000 0.7118
7 N :pz 0.0010 0.0403 -0.0459 0.0658 -1.1052 0.0000 -0.5726
8 N :dxx 0.0007 -0.0016 0.0020 -0.0622 0.0038 0.0067 -0.0924
9 N :dyy 0.0007 -0.0016 0.0020 -0.0622 0.0038 -0.0067 -0.0924
10 N :dzz 0.0009 0.0066 -0.0078 -0.0642 -0.0133 -0.0000 -0.0802
11 N :dxx 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 -0.3277 -0.7996
12 N :dyy 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 0.3277 -0.7996
13 N :dzz 0.0015 0.0120 -0.0212 -0.4311 -0.0654 -0.0000 -0.1688
14 N :fxxz -0.0001 0.0004 0.0003 0.0009 -0.0672 0.0068 -0.0417
15 N :fyyz -0.0001 0.0004 0.0003 0.0009 -0.0672 -0.0068 -0.0417
16 N :fzzz -0.0001 -0.0023 0.0028 0.0072 -0.0675 0.0000 -0.0357
Orbital 8 9 10 11 12 13
1 N :s -0.5398 -0.0235 -0.0000 0.0970 -0.0000 0.0772
2 N :s -2.5909 -0.1772 0.0000 0.1066 -0.0000 0.4002
3 N :s 0.6392 0.0093 -0.0000 -0.0572 0.0000 0.0495
4 N :s -0.2588 0.0786 0.0000 -0.2772 -0.0000 -0.3046
5 N :pz -0.3966 3.1068 0.0000 0.5165 -0.0000 0.5738
6 N :pz 1.0292 -4.4892 -0.0000 0.1772 0.0000 -3.4218
7 N :pz -0.2816 -0.3197 0.0000 -0.1375 -0.0000 0.4588
8 N :dxx 0.0983 0.0025 -0.0019 -0.1325 -0.4111 -0.2047
9 N :dyy 0.0983 0.0025 0.0019 -0.1325 0.4111 -0.2047
10 N :dzz 0.1020 -0.0189 -0.0000 0.2611 0.0000 0.3468
11 N :dxx 0.4229 0.0327 -0.0383 0.1633 0.1896 0.1720
12 N :dyy 0.4229 0.0327 0.0383 0.1633 -0.1896 0.1720
13 N :dzz 0.8253 0.0620 -0.0000 -0.1191 0.0000 -0.2480
14 N :fxxz -0.0726 0.2483 -0.3342 0.0646 0.0119 0.4108
15 N :fyyz -0.0726 0.2483 0.3342 0.0646 -0.0119 0.4108
16 N :fzzz -0.0472 0.3409 -0.0000 -0.2093 -0.0000 0.5015
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
2 N :px -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
3 N :px 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
4 N :dxz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
5 N :dxz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
6 N :fxxx 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
7 N :fxyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
8 N :fxzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 -0.0000 0.1802
Orbital 8
1 N :px -0.8477
2 N :px 4.7962
3 N :px -0.2323
4 N :dxz 0.0322
5 N :dxz 0.0285
6 N :fxxx -0.6986
7 N :fxyy -0.6986
8 N :fxzz -0.6379
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
2 N :py -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
3 N :py 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
4 N :dyz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
5 N :dyz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
6 N :fxxy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
7 N :fyyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
8 N :fyzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 0.0000 0.1802
Orbital 8
1 N :py -0.8477
2 N :py 4.7962
3 N :py -0.2323
4 N :dyz 0.0322
5 N :dyz 0.0285
6 N :fxxy -0.6986
7 N :fyyy -0.6986
8 N :fyzz -0.6379
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0134 0.0037 0.8222
2 N :dxy 0.6554 0.0765 -0.3793
3 N :fxyz -0.0136 0.6683 -0.0237
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7040 0.0017 0.0164 0.0005 0.1623 0.0000 -0.2907
2 N :s -0.0126 0.7059 -0.3436 0.0159 0.8367 0.0000 -1.4133
3 N :s 0.0036 0.0129 -0.1055 -0.4712 0.7895 0.0000 0.6511
4 N :s -0.0022 -0.0042 -1.1309 2.2205 -8.7158 -0.0000 1.0916
5 N :pz -0.0050 0.2323 0.4864 -0.6531 -0.3563 0.0000 -0.7519
6 N :pz 0.0078 -0.0211 -0.0880 -0.1200 -0.2367 -0.0000 -0.2108
7 N :pz 0.0032 -0.0254 1.3760 0.4479 3.7582 0.0000 -1.1842
8 N :dxx 0.0009 0.0021 -0.0196 -0.0495 0.0648 0.0060 0.0912
9 N :dyy 0.0009 0.0021 -0.0196 -0.0495 0.0648 -0.0060 0.0912
10 N :dzz 0.0009 -0.0009 0.0019 -0.0481 0.0904 0.0000 0.0552
11 N :dxx 0.0019 0.0050 -0.0559 -0.3144 0.6789 -0.3933 0.3302
12 N :dyy 0.0019 0.0050 -0.0559 -0.3144 0.6789 0.3933 0.3302
13 N :dzz 0.0003 0.0021 -0.1481 -0.5258 0.3927 0.0000 1.3829
16 N :fzzz -0.0002 0.0008 0.0163 0.0223 0.0390 0.0000 -0.0654
Orbital 8 9 10 11 12
1 N :s 0.3085 0.0548 -0.0000 0.0202 -0.0000
2 N :s 1.6915 0.2995 -0.0000 0.2199 -0.0000
3 N :s -1.0547 -0.3199 -0.0000 -0.0508 0.0000
4 N :s 6.3931 0.2112 0.0000 2.6300 0.0000
5 N :pz -0.3128 -2.4354 -0.0000 0.6825 -0.0000
6 N :pz 0.0774 4.1369 0.0000 -0.2154 0.0000
7 N :pz -2.3929 0.7854 -0.0000 -1.7628 0.0000
8 N :dxx -0.1213 -0.0142 -0.2071 0.1804 -0.3651
9 N :dyy -0.1213 -0.0142 0.2071 0.1804 0.3651
10 N :dzz -0.1355 -0.0709 -0.0000 -0.4024 0.0000
11 N :dxx -1.1570 -0.1889 0.0694 -0.3256 0.2427
12 N :dyy -1.1570 -0.1889 -0.0694 -0.3256 -0.2427
13 N :dzz -0.2831 -0.7274 -0.0000 0.7292 -0.0000
14 N :fxxz -0.0116 -0.0028 0.3226 -0.0867 -0.2065
15 N :fyyz -0.0116 -0.0028 -0.3226 -0.0867 0.2065
16 N :fzzz -0.0301 -0.3092 -0.0000 -0.2997 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7027 -0.2016 -0.4002 -3.1928 -0.0000 -0.0969 0.3500
2 N :px -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
3 N :px 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
4 N :dxz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
5 N :dxz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
6 N :fxxx 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
7 N :fxyy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
8 N :fxzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
Orbital 8
1 N :px -1.6114
2 N :px 5.3617
3 N :px 0.0537
4 N :dxz 0.1769
5 N :dxz -0.7653
6 N :fxxx -0.7229
7 N :fxyy -0.7229
8 N :fxzz -0.1381
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7027 -0.2016 -0.4002 -3.1928 0.0000 -0.0969 0.3500
2 N :py -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
3 N :py 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
4 N :dyz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
5 N :dyz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
6 N :fxxy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
7 N :fyyy 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
8 N :fyzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
Orbital 8
1 N :py -1.6114
2 N :py 5.3617
3 N :py 0.0537
4 N :dyz 0.1769
5 N :dyz -0.7653
6 N :fxxy -0.7229
7 N :fyyy -0.7229
8 N :fyzz -0.1381
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0119 -0.4141 0.7301
2 N :dxy 0.7867 0.1389 -0.4853
3 N :fxyz 0.0110 0.6451 0.4130
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 09:31:43 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7735
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7726
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2631254966743768
Iter. 1: Coupled cluster CC2 energy : -109.2616868051756143
Iter. 2: Coupled cluster CC2 energy : -109.2832468834730832
Iter. 3: Coupled cluster CC2 energy : -109.2890137676306637
Iter. 4: Coupled cluster CC2 energy : -109.2890341576787989
Iter. 5: Coupled cluster CC2 energy : -109.2890608288923886
Iter. 6: Coupled cluster CC2 energy : -109.2890710797775711
Iter. 7: Coupled cluster CC2 energy : -109.2890735762071159
Iter. 8: Coupled cluster CC2 energy : -109.2890738562062296
Iter. 9: Coupled cluster CC2 energy : -109.2890735682328369
Iter. 10: Coupled cluster CC2 energy : -109.2890736080075129
Iter. 11: Coupled cluster CC2 energy : -109.2890735697282878
Iter. 12: Coupled cluster CC2 energy : -109.2890735674813953
CC2 energy converged to within 0.10D-07 is -109.289073567481
Final 2-norm of the CC vector function: 5.12524430D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total MP2 energy: -109.2631254967
Total CC2 energy: -109.2890735675
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6339197509 17.2498338996
2 0.7075159666 19.2524888028
3 0.7618771856 20.7317328178
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.655153816596780
@@ 1 2 -108.581557600844505
@@ 1 3 -108.527196381895294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8941 %
Double Excitation Contribution : 7.1059 %
||T1||/||T2|| : 3.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.949175 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.058427 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.058426 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.054150 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115500 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3621 %
Double Excitation Contribution : 11.6379 %
||T1||/||T2|| : 2.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.904667 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.081361 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.086082 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.162028 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.086083 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.162028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.188002
Printed all double excitations greater than 0.068229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5132 %
Double Excitation Contribution : 9.4868 %
||T1||/||T2|| : 3.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.669083 |
| 3 3 | 1 1 | 34 | | 0.668921 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.147908 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.105934 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.147856 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.105905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.190277
Printed all double excitations greater than 0.061601
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
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 0.6036550392 16.4262892008
2 0.6635870747 18.0571228458
3 0.7444570023 20.2577055163
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.685418528325414
@@ 1 2 -108.625486492804484
@@ 1 3 -108.544616565221446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5056 %
Double Excitation Contribution (+/-): 0.9118 % / 1.5826 %
||T1||/||T2|| : 6.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.042158 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.042158 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032381 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055174 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8290 %
Double Excitation Contribution (+/-): 1.1280 % / 2.0429 %
||T1||/||T2|| : 5.5260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.890814 |
| 5 5 | 2 1 | 42 | | -0.239908 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.041553 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.054000 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064973 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.041553 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.054000 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3496 %
Double Excitation Contribution (+/-): 1.6806 % / 0.9697 %
||T1||/||T2|| : 6.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.658722 |
| 3 3 | 1 1 | 34 | | -0.658722 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.032685 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.032685 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.105912 |
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.037422 |
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.037422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032560
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4667914999 12.7020428502
2 0.6622700849 18.0212857310
3 0.7487763669 20.3752414069
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.822282067562369
@@ 2 2 -108.626803482581380
@@ 2 3 -108.540297200586508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8280 %
Double Excitation Contribution : 15.1720 %
||T1||/||T2|| : 2.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.905150 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.222497 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181472 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.121084 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.081377 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.089361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.184204
Printed all double excitations greater than 0.077903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0199 %
Double Excitation Contribution : 3.9801 %
||T1||/||T2|| : 4.9117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.977633 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065625 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046531 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.062493 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.041376 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.067072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9193 %
Double Excitation Contribution : 8.0807 %
||T1||/||T2|| : 3.3727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.937163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.081409 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.070725 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.094860 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.081395 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099149 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191749
Printed all double excitations greater than 0.056853
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897641645 10.6060224325
2 0.6378730914 17.3574097661
3 0.7382711715 20.0893804982
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.899309402942421
@@ 2 2 -108.651200476124117
@@ 2 3 -108.550802396004400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8165 %
Double Excitation Contribution (+/-): 0.8083 % / 2.3751 %
||T1||/||T2|| : 5.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.971967 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062668 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.061828 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.080727 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037509 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.044347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8192 %
Double Excitation Contribution (+/-): 0.3699 % / 0.8109 %
||T1||/||T2|| : 9.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.979116 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022732 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.026949 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.029150 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.026981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6485 %
Double Excitation Contribution (+/-): 0.9846 % / 2.3669 %
||T1||/||T2|| : 5.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.961240 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036910 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038586 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.065349 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.047243 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.049675 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.047218 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.036862 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.039331 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048408 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.036614
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4667914999 12.7020428502
2 0.6622700849 18.0212857310
3 0.7487763669 20.3752414069
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.822282067562369
@@ 3 2 -108.626803482581366
@@ 3 3 -108.540297200586480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8280 %
Double Excitation Contribution : 15.1720 %
||T1||/||T2|| : 2.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.905150 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181472 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.222497 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.089361 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.081377 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.121084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.184204
Printed all double excitations greater than 0.077903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0199 %
Double Excitation Contribution : 3.9801 %
||T1||/||T2|| : 4.9117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.977633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065625 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046531 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.041376 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.062493 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.067072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9193 %
Double Excitation Contribution : 8.0807 %
||T1||/||T2|| : 3.3727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.937163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.070725 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.081409 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.081395 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.094860 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.097022 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191749
Printed all double excitations greater than 0.056853
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897641645 10.6060224325
2 0.6378730914 17.3574097661
3 0.7382711715 20.0893804982
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.899309402942421
@@ 3 2 -108.651200476124103
@@ 3 3 -108.550802396004386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8165 %
Double Excitation Contribution (+/-): 0.8083 % / 2.3751 %
||T1||/||T2|| : 5.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.971967 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.080727 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062668 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.044347 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037509 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.061828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8192 %
Double Excitation Contribution (+/-): 0.3699 % / 0.8109 %
||T1||/||T2|| : 9.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.979116 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022732 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.029150 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.026981 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.026949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6485 %
Double Excitation Contribution (+/-): 0.9846 % / 2.3669 %
||T1||/||T2|| : 5.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.961240 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036910 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038586 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.049675 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.065349 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.039331 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.047218 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049737 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048408 |
| 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.036862 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.036614
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7618768074 20.7317225265
2 0.7687277605 20.9181464451
3 1.0473743162 28.5005049299
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.527196760091826
@@ 4 2 -108.520345806936220
@@ 4 3 -108.241699251275477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4773 %
Double Excitation Contribution : 13.5227 %
||T1||/||T2|| : 2.5288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.653930 |
| 3 2 | 1 1 | 7 | | -0.653903 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.155915 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.074490 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.133190 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.155921 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.133195 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.074492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.185986
Printed all double excitations greater than 0.073547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7679 %
Double Excitation Contribution : 12.2321 %
||T1||/||T2|| : 2.6787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.658949 |
| 3 2 | 1 1 | 7 | | 0.658987 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.136804 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.136803 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.136794 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.136796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.187369
Printed all double excitations greater than 0.069949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6707 %
Double Excitation Contribution : 85.3293 %
||T1||/||T2|| : 0.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.167626 |
| 2 3 | 2 1 | 15 | | -0.211873 |
| 3 2 | 1 1 | 7 | | -0.167604 |
| 3 2 | 2 1 | 8 | | -0.211844 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477624 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442147 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477695 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.076605
Printed all double excitations greater than 0.184748
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7567265601 20.5915771695
2 0.7683345354 20.9074462449
3 1.0470319599 28.4911889396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.532347007355526
@@ 4 2 -108.520739032068576
@@ 4 3 -108.242041607629645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8919 %
Double Excitation Contribution (+/-): 0.3614 % / 2.7467 %
||T1||/||T2|| : 5.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.692380 |
| 3 2 | 1 1 | 7 | | 0.692548 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.068741 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.035331 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.057030 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.068722 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.057016 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1913 %
Double Excitation Contribution (+/-): 0.3763 % / 3.4324 %
||T1||/||T2|| : 5.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689856 |
| 3 2 | 1 1 | 7 | | -0.689842 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.083761 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.039584 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.059324 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.083762 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.059325 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.039580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2524 %
Double Excitation Contribution (+/-): 0.1199 % / 62.6277 %
||T1||/||T2|| : 0.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.245040 |
| 2 3 | 2 1 | 15 | | 0.352300 |
| 3 2 | 1 1 | 7 | | 0.245088 |
| 3 2 | 2 1 | 8 | | 0.352370 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.420890 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.366800 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.420802 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.366716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.122069
Printed all double excitations greater than 0.158427
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2762498912 7.5171419283
2 0.4034896988 10.9795132187
3 0.5861087352 15.9488299825
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.012823676248161
@@ 5 2 -108.885583868684733
@@ 5 3 -108.702964832276706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2620 %
Double Excitation Contribution : 2.7380 %
||T1||/||T2|| : 5.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692559 |
| 7 3 | 1 1 | 37 | | 0.692559 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.035050 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.035050 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.040933 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6096 %
Double Excitation Contribution : 3.3904 %
||T1||/||T2|| : 5.3380
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 | | -0.480867 |
| 5 1 | 2 2 | 16 | | 0.261324 |
| 6 2 | 1 1 | 29 | | 0.569060 |
| 7 3 | 1 1 | 37 | | 0.569060 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.050584 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.050584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9358 %
Double Excitation Contribution : 6.0642 %
||T1||/||T2|| : 3.9358
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 | | 0.865627 |
| 6 2 | 1 1 | 29 | | 0.251500 |
| 7 3 | 1 1 | 37 | | 0.251500 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.075000 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.102221 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.102221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049251
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1642204706 4.4686663195
2 0.2087400200 5.6801048846
3 0.4649777980 12.6526895108
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.124853096921484
@@ 5 2 -109.080333547467333
@@ 5 3 -108.824095769469423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3939 %
Double Excitation Contribution (+/-): 0.2081 % / 0.3980 %
||T1||/||T2|| : 12.8058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693694 |
| 7 3 | 1 1 | 37 | | 0.693694 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005096 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005096 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004663 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005102 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007547 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005911 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003734 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004663 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005102 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007547 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005911 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003734 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006834 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004426 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.012868 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006776 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004330 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003115 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004088 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003236 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003255 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004113 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004411 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015014 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003115 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003255 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004113 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004411 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003820 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003521 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011655 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.012868 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011730 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006776 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005185 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004330 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009866 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004725 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015014 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006834 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004426 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004088 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003236 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004442 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004442 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005862 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003973 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003973 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003387 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009760 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003198 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003751 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009760 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003751 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003391 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003601 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004224 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006297 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006427 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003503 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006748 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003576 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009999 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008877 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009999 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008200 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003576 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003283 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005862 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009760 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003973 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003387 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003751 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009760 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003198 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003751 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003601 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003391 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003973 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009999 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004224 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006748 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006297 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006427 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003503 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008200 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003576 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008877 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009999 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003576 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003283 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011655 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011730 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005185 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009866 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004725 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003820 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.003114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1574 % / 0.4844 %
||T1||/||T2|| : 12.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.696651 |
| 7 3 | 1 1 | 37 | | -0.696651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004767 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004767 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004680 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005463 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007703 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006114 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003798 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004680 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005463 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007703 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.006114 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003798 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007075 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004450 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.013047 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013705 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005512 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011777 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005395 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004015 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003372 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004164 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004745 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015396 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004296 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004164 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004745 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003372 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004296 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012422 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013047 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007903 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013705 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004530 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005512 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011777 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005395 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015396 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007075 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004450 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004015 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004121 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004121 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005767 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003541 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009678 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003306 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003759 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003517 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003743 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004206 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006250 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006663 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003446 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007051 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003939 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003551 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009680 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004765 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003525 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009904 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004005 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003238 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005767 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003541 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009678 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003306 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003759 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003743 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003517 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004005 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.004206 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007051 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006250 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.006663 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003446 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003939 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003551 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004765 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003525 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009904 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009680 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003238 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005146 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004824 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003259 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003667 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005091 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005007 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005146 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004824 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.012422 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003259 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007903 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004530 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003667 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005091 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4733 %
Double Excitation Contribution (+/-): 0.5048 % / 1.0219 %
||T1||/||T2|| : 8.0313
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 | | 0.923737 |
| 5 1 | 2 2 | 16 | | -0.327413 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045275 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045275 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036294 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024712
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431787052 6.6172291779
2 0.5427957454 14.7702235761
3 0.7667504247 20.8643403986
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.045894862318434
@@ 6 2 -108.746277822062197
@@ 6 3 -108.522323142821065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2000 %
Double Excitation Contribution : 5.8000 %
||T1||/||T2|| : 4.0301
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 | | 0.961280 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126221 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194113
Printed all double excitations greater than 0.048166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3372 %
Double Excitation Contribution : 2.6628 %
||T1||/||T2|| : 6.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.932689 |
| 5 2 | 2 1 | 18 | | -0.279928 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8807 %
Double Excitation Contribution : 6.1193 %
||T1||/||T2|| : 3.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.261597 |
| 5 2 | 2 1 | 18 | | 0.927963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.093218 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.068693 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.106109 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.067950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193784
Printed all double excitations greater than 0.049474
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060227993 5.6061655469
2 0.4950074486 13.4698378705
3 0.7519008526 20.4602629881
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.083050768212587
@@ 6 2 -108.794066118888125
@@ 6 3 -108.537172714874444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4300 %
Double Excitation Contribution (+/-): 0.4897 % / 1.0803 %
||T1||/||T2|| : 7.9180
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 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040072 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051291 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1667 % / 0.5333 %
||T1||/||T2|| : 11.9107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.919340 |
| 5 2 | 2 1 | 18 | | -0.321580 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008267 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004526 |
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004113 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008267 |
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.003820 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.004500 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006541 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006168 |
| 5 2 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.003381 |
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004096 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005852 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.003997 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008227 |
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004825 |
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003700 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016670 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004262 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004633 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.004441 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003904 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.004431 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004979 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004309 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.005405 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.007045 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010524 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012118 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008357 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.007952 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004570 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006269 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.003971 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004045 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.003735 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007056 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009178 |
| 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | 0.003368 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004630 |
| 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003354 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.003936 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.004453 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006169 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.004419 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.005868 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010780 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.009279 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.003894 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.003447 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004284 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.009576 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004103 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.003532 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.004594 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003887 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004339 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.007608 |
| 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.003809 |
| 6 1 1 1 | 2 11 1 2 | 2 24 | (-) 3088 | -0.003488 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.004162 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005009 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.006568 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009363 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.004395 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.008431 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 |
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003505 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | 0.008251 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | 0.008765 |
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004142 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004397 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003903 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004058 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004946 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003744 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003398 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005043 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | 0.006219 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003550 |
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003854 |
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003835 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006912 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | 0.005618 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | -0.008266 |
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.004548 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011324 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009822 |
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004323 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.004421 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004637 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006791 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | 0.006408 |
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003882 |
| 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | 0.003443 |
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003869 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003663 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005276 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003768 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005276 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003634 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004296 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004045 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003417 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.004060 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004861 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | 0.006847 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007987 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004946 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003744 |
| 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | 0.003515 |
| 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003560 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003685 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005609 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011760 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.003528 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004238 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004723 |
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003826 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.004530 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007209 |
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003785 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007818 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005835 |
| 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003348 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004035 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004231 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004268 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004309 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003900 |
| 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | 0.003368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6329 %
Double Excitation Contribution (+/-): 0.5744 % / 1.7927 %
||T1||/||T2|| : 6.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.320936 |
| 5 2 | 2 1 | 18 | | 0.693081 |
| 6 1 | 1 1 | 1 | | 0.581476 |
| 6 1 | 2 2 | 10 | | 0.202653 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.032073 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036879 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057198 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030770
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431787052 6.6172291779
2 0.5427957454 14.7702235761
3 0.7667504247 20.8643403986
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.045894862318434
@@ 7 2 -108.746277822062197
@@ 7 3 -108.522323142821065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2000 %
Double Excitation Contribution : 5.8000 %
||T1||/||T2|| : 4.0301
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 | | 0.961280 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104564 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194113
Printed all double excitations greater than 0.048166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3372 %
Double Excitation Contribution : 2.6628 %
||T1||/||T2|| : 6.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.932689 |
| 5 3 | 2 1 | 21 | | -0.279928 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8807 %
Double Excitation Contribution : 6.1193 %
||T1||/||T2|| : 3.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.261597 |
| 5 3 | 2 1 | 21 | | 0.927963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.106109 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.067950 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.093218 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.068693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193784
Printed all double excitations greater than 0.049474
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060227993 5.6061655469
2 0.4950074486 13.4698378705
3 0.7519008526 20.4602629881
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.083050768212587
@@ 7 2 -108.794066118888125
@@ 7 3 -108.537172714874458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4300 %
Double Excitation Contribution (+/-): 0.4897 % / 1.0803 %
||T1||/||T2|| : 7.9180
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 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040003 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051291 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1667 % / 0.5333 %
||T1||/||T2|| : 11.9107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.919340 |
| 5 3 | 2 1 | 21 | | -0.321580 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008267 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008267 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004526 |
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004113 |
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.003820 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.004500 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.006541 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006168 |
| 5 3 1 1 | 11 4 2 2 | 25 11 | (-) 595 | 0.003381 |
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004096 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.005852 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.003997 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.007045 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012118 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.007952 |
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006269 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004231 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009178 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004630 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.004453 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006169 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004309 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003700 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.004419 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.005868 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010780 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008227 |
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004825 |
| 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003354 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.003936 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.009279 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.004441 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016670 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004262 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004633 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | -0.003368 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003904 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.003447 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004284 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004045 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004979 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.003735 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007056 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004045 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003417 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004946 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003744 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004861 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.009576 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004103 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011324 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003903 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005276 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004058 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004946 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003744 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003398 |
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004142 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004397 |
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004323 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.004421 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.003532 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.004594 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003887 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004339 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.004060 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004637 |
| 7 2 1 2 | 4 2 1 1 | 4 28 | (-) 4170 | -0.003488 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.004162 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005009 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.006568 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009363 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006791 |
| 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 |
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003505 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | -0.006847 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | 0.008251 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | 0.006408 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | 0.008765 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.004395 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.008431 |
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003854 |
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003882 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.007608 |
| 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.003809 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005043 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | 0.006219 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003550 |
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003835 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007987 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009822 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | 0.005618 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | -0.008266 |
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.004548 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005276 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003768 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006912 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | -0.003515 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003869 |
| 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | 0.003443 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003663 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003634 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004296 |
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003900 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004268 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010524 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008357 |
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004570 |
| 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003348 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007818 |
| 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003560 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003685 |
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003785 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011760 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.003528 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004238 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.003894 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003826 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007209 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005609 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.004431 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004723 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.003971 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.004530 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004309 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005835 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.005405 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | 0.003368 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6329 %
Double Excitation Contribution (+/-): 0.5744 % / 1.7927 %
||T1||/||T2|| : 6.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.320936 |
| 5 3 | 2 1 | 21 | | 0.693081 |
| 7 1 | 1 1 | 1 | | 0.581476 |
| 7 1 | 2 2 | 10 | | 0.202653 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057198 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.032414 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036879 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.032073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030770
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2493229906 6.7844236888
2 0.2762499984 7.5171448446
3 0.8918551240 24.2686124381
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.039750576910407
@@ 8 2 -109.012823569077128
@@ 8 3 -108.397218443507185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7322 %
Double Excitation Contribution : 2.2678 %
||T1||/||T2|| : 6.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.693028 |
| 7 2 | 1 1 | 7 | | 0.693034 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.030470 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.030471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2620 %
Double Excitation Contribution : 2.7380 %
||T1||/||T2|| : 5.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692562 |
| 7 2 | 1 1 | 7 | | 0.692557 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040931 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1335 %
Double Excitation Contribution : 6.8665 %
||T1||/||T2|| : 3.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.676786 |
| 7 2 | 2 1 | 8 | | 0.676767 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.077855 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.091684 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.091679 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.077859 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.057277 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.057282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193011
Printed all double excitations greater than 0.052408
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2087395155 5.6800911553
2 0.2465650736 6.7093769497
3 0.8857567769 24.1026679736
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.080334052008226
@@ 8 2 -109.042508493911825
@@ 8 3 -108.403316790551045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1574 % / 0.4844 %
||T1||/||T2|| : 12.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696650 |
| 7 2 | 1 1 | 7 | | 0.696652 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004767 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004767 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004680 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005463 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004680 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005463 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007703 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006114 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003799 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007703 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006114 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003799 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.012974 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009602 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004773 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015469 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011178 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.005189 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004957 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006621 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003334 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006621 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003334 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004957 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012422 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015469 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007903 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.011178 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004530 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.005190 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.012974 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009602 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004773 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004121 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004121 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005767 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009678 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003759 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003306 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003517 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003743 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003541 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004206 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.006251 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006663 |
| 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003447 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.007051 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004764 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003525 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009903 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009680 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004006 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005090 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003939 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003551 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003238 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005767 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003541 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003306 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009678 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003759 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003743 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003517 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004207 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.007051 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.006251 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006663 |
| 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003447 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004764 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003939 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003525 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009903 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004005 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005090 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009680 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003551 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003238 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005146 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004824 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003428 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005010 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006967 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005006 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004163 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004745 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004015 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005146 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004823 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012422 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007903 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004530 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003428 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.005006 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004163 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004745 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004015 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006967 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1550 %
Double Excitation Contribution (+/-): 0.1905 % / 0.6545 %
||T1||/||T2|| : 10.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697963 |
| 7 2 | 1 1 | 7 | | -0.697948 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.020348 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.020348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2092 %
Double Excitation Contribution (+/-): 0.3509 % / 1.4400 %
||T1||/||T2|| : 7.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.692269 |
| 7 2 | 2 1 | 8 | | 0.692262 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.033706 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.040589 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.040591 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.033704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026764
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2890735674813953
Iter. 1: Coupled cluster CCSD energy : -109.1495224338273573
Iter. 2: Coupled cluster CCSD energy : -109.1983089246487566
Iter. 3: Coupled cluster CCSD energy : -109.2032381130928087
Iter. 4: Coupled cluster CCSD energy : -109.2075571560322942
Iter. 5: Coupled cluster CCSD energy : -109.2086057735327671
Iter. 6: Coupled cluster CCSD energy : -109.2088220769464471
Iter. 7: Coupled cluster CCSD energy : -109.2088896863802177
Iter. 8: Coupled cluster CCSD energy : -109.2089054929414118
Iter. 9: Coupled cluster CCSD energy : -109.2089043808102389
Iter. 10: Coupled cluster CCSD energy : -109.2089050979907370
Iter. 11: Coupled cluster CCSD energy : -109.2089044452440021
Iter. 12: Coupled cluster CCSD energy : -109.2089047359130802
Iter. 13: Coupled cluster CCSD energy : -109.2089046135228187
Iter. 14: Coupled cluster CCSD energy : -109.2089046473659124
Iter. 15: Coupled cluster CCSD energy : -109.2089046560608523
CCSD energy converged to within 0.10D-07 is -109.208904656061
Final 2-norm of the CC vector function: 7.42881592D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2890735675
Total CCSD energy: -109.2089046561
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3866141635 10.5203065437
2 0.4479649648 12.1897467686
3 0.5268622837 14.3366520285
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.822290492573558
@@ 1 2 -108.760939691303292
@@ 1 3 -108.682042372324801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0875 %
Double Excitation Contribution : 98.9125 %
||T1||/||T2|| : 0.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.062718 |
| 2 2 | 2 1 | 28 | | -0.024790 |
| 3 3 | 1 1 | 34 | | 0.062719 |
| 3 3 | 2 1 | 35 | | -0.024788 |
| 5 5 | 1 1 | 41 | | -0.032683 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.385271 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.385272 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.020857
Printed all double excitations greater than 0.198910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0263 %
Double Excitation Contribution : 99.9737 %
||T1||/||T2|| : 0.0162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011470 |
| 3 3 | 5 1 | 38 | | 0.011470 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281572 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.563150 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281576 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281575 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.563151 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003244
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1706 %
Double Excitation Contribution : 96.8294 %
||T1||/||T2|| : 0.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.118581 |
| 2 2 | 2 1 | 28 | | 0.039454 |
| 3 3 | 1 1 | 34 | | 0.118581 |
| 3 3 | 2 1 | 35 | | -0.039454 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.253033 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.253034 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.619256 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.619257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.035612
Printed all double excitations greater than 0.196804
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5787417233 15.7483633915
2 0.6126700351 16.6715997180
3 0.6529888673 17.7687309522
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.630162932744511
@@ 1 2 -108.596234621000733
@@ 1 3 -108.555915788787971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2880 %
Double Excitation Contribution (+/-): 71.5071 % / 10.2049 %
||T1||/||T2|| : 0.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.257691 |
| 3 3 | 1 1 | 34 | | 0.257691 |
| 5 5 | 1 1 | 41 | | 0.177240 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.802622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.085529
Printed all double excitations greater than 0.180789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2740 %
Double Excitation Contribution (+/-): 0.3406 % / 1.3854 %
||T1||/||T2|| : 7.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.961392 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041082 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8737 %
Double Excitation Contribution (+/-): 0.9062 % / 9.2201 %
||T1||/||T2|| : 2.9791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.872001 |
| 5 5 | 2 1 | 42 | | -0.278650 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.065033 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.065033 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067734 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.171291 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.171291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.189603
Printed all double excitations greater than 0.063644
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223023887 11.4914325522
2 0.5476333947 14.9018627088
3 0.5818338615 15.8325047522
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.786602267343468
@@ 2 2 -108.661271261384002
@@ 2 3 -108.627070794540600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1001 %
Double Excitation Contribution : 46.8999 %
||T1||/||T2|| : 1.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.715541 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.514655 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.179522 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.338563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.145740
Printed all double excitations greater than 0.136967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6587 %
Double Excitation Contribution : 63.3413 %
||T1||/||T2|| : 0.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.597152 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275465 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.368643 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.573810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.121093
Printed all double excitations greater than 0.159174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4749 %
Double Excitation Contribution : 86.5251 %
||T1||/||T2|| : 0.3946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.153967 |
| 2 1 | 1 2 | 8 | | -0.085457 |
| 6 5 | 1 1 | 31 | | 0.316848 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482645 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.193981 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.725959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.073416
Printed all double excitations greater than 0.186038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771805755 10.2636055552
2 0.4459883843 12.1359612783
3 0.5072211008 13.8021882543
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.831724080606676
@@ 2 2 -108.762916271763018
@@ 2 3 -108.701683555222900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution (+/-): 0.1252 % / 4.3216 %
||T1||/||T2|| : 4.6355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964198 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047630 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.125913 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.046810 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.097195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3366 %
Double Excitation Contribution (+/-): 12.3146 % / 84.3488 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.047383 |
| 2 1 | 1 2 | 8 | | 0.144124 |
| 2 1 | 2 2 | 9 | | -0.047358 |
| 6 5 | 1 1 | 31 | | 0.071375 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.609239 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.339023 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.036533
Printed all double excitations greater than 0.196635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2586 %
Double Excitation Contribution (+/-): 37.4839 % / 47.2574 %
||T1||/||T2|| : 0.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.380534 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.596905 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.516369 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.411006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.078125
Printed all double excitations greater than 0.184110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223023887 11.4914325522
2 0.5476333947 14.9018627088
3 0.5818338615 15.8325047522
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.786602267343468
@@ 3 2 -108.661271261384002
@@ 3 3 -108.627070794540600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1001 %
Double Excitation Contribution : 46.8999 %
||T1||/||T2|| : 1.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.715541 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.179522 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.514655 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.338563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.145740
Printed all double excitations greater than 0.136967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6587 %
Double Excitation Contribution : 63.3413 %
||T1||/||T2|| : 0.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.597152 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.275465 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.573810 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.368643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.121093
Printed all double excitations greater than 0.159174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4749 %
Double Excitation Contribution : 86.5251 %
||T1||/||T2|| : 0.3946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.153967 |
| 3 1 | 1 2 | 8 | | -0.085457 |
| 7 5 | 1 1 | 31 | | 0.316848 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.193981 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482645 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.725959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.073416
Printed all double excitations greater than 0.186038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771805755 10.2636055552
2 0.4459883843 12.1359612783
3 0.5072211008 13.8021882543
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.831724080606676
@@ 3 2 -108.762916271763018
@@ 3 3 -108.701683555222900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution (+/-): 0.1252 % / 4.3216 %
||T1||/||T2|| : 4.6355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964198 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.125913 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047630 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.046810 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.097195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3366 %
Double Excitation Contribution (+/-): 12.3146 % / 84.3488 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.047383 |
| 3 1 | 1 2 | 8 | | 0.144124 |
| 3 1 | 2 2 | 9 | | -0.047358 |
| 7 5 | 1 1 | 31 | | 0.071375 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.609239 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.339023 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.036533
Printed all double excitations greater than 0.196635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2586 %
Double Excitation Contribution (+/-): 37.4839 % / 47.2574 %
||T1||/||T2|| : 0.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.380534 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.516369 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.596905 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.411006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.078125
Printed all double excitations greater than 0.184110
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5268622847 14.3366520550
2 0.5306906145 14.4408262068
3 0.5721060906 15.5677986409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.682042371350320
@@ 4 2 -108.678214041597116
@@ 4 3 -108.636798565435640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6653 %
Double Excitation Contribution : 98.3347 %
||T1||/||T2|| : 0.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.085938 |
| 2 3 | 2 1 | 15 | | -0.028593 |
| 3 2 | 1 1 | 7 | | 0.085938 |
| 3 2 | 2 1 | 8 | | -0.028593 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.632104 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.265342 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.632172 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.265410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.025809
Printed all double excitations greater than 0.198328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1807 %
Double Excitation Contribution : 94.8193 %
||T1||/||T2|| : 0.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.151159 |
| 2 3 | 2 1 | 15 | | -0.050979 |
| 3 2 | 1 1 | 7 | | 0.151159 |
| 3 2 | 2 1 | 8 | | -0.050979 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.231760 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605770 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.231714 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.045522
Printed all double excitations greater than 0.194750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2946 %
Double Excitation Contribution : 92.7054 %
||T1||/||T2|| : 0.2805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.182154 |
| 3 2 | 1 1 | 7 | | -0.182154 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.461998 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.461993 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461998 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.461993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.054017
Printed all double excitations greater than 0.192567
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3848820760 10.4731740447
2 0.4440828174 12.0841081647
3 0.5480063692 14.9120118607
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.824022580093896
@@ 4 2 -108.764821838684895
@@ 4 3 -108.660898286903105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2977 %
Double Excitation Contribution (+/-): 0.0726 % / 99.6297 %
||T1||/||T2|| : 0.0546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.035461 |
| 3 2 | 1 1 | 7 | | -0.035461 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492188 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.482281 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492188 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.010912
Printed all double excitations greater than 0.199702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1763 %
Double Excitation Contribution (+/-): 0.1734 % / 98.6503 %
||T1||/||T2|| : 0.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.072984 |
| 3 2 | 1 1 | 7 | | -0.072984 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.500245 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470532 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.500245 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.021691
Printed all double excitations greater than 0.198820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8534 %
Double Excitation Contribution (+/-): 4.8659 % / 80.2807 %
||T1||/||T2|| : 0.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.255723 |
| 2 3 | 2 1 | 15 | | 0.088589 |
| 3 2 | 1 1 | 7 | | 0.255723 |
| 3 2 | 2 1 | 8 | | -0.088589 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.386361 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.369763 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.395393 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.369763 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.395393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.077080
Printed all double excitations greater than 0.184550
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2273249111 6.1858254963
2 0.3857417584 10.4965671931
3 0.6090383306 16.5727760135
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.981579744964762
@@ 5 2 -108.823162897680604
@@ 5 3 -108.599866325426277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6670 %
Double Excitation Contribution : 4.3330 %
||T1||/||T2|| : 4.6988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685959 |
| 7 3 | 1 1 | 37 | | 0.685959 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048351 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060033 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.060033 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048351 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.045845 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.055777 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.045845 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.055777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
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 | | -0.512902 |
| 5 1 | 2 2 | 16 | | 0.291906 |
| 6 2 | 1 1 | 29 | | 0.542698 |
| 7 3 | 1 1 | 37 | | 0.542698 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.041042 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.041042 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050493 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7018 %
Double Excitation Contribution : 6.2982 %
||T1||/||T2|| : 3.8571
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 | | 0.818540 |
| 6 2 | 1 1 | 29 | | 0.281596 |
| 7 3 | 1 1 | 37 | | 0.281596 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.066515 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077799 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077799 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055072 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056641 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055072 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050192
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0988347214 2.6894295775
2 0.1573967332 4.2829829793
3 0.4433998638 12.0655240537
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110069934652785
@@ 5 2 -109.051507922904051
@@ 5 3 -108.765504792217499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4147 %
Double Excitation Contribution (+/-): 0.1664 % / 0.4189 %
||T1||/||T2|| : 13.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693356 |
| 7 3 | 1 1 | 37 | | 0.693356 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005397 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005397 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003598 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004690 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006914 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005573 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003332 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003598 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004690 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006914 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005573 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003332 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005789 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003427 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003387 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004681 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003774 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003141 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003783 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004353 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004786 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008080 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003141 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003387 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003783 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004353 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004786 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003455 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003078 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009028 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005789 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009974 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003946 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008951 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004013 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008080 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004681 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003774 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003427 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004258 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004258 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003222 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003259 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007020 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003724 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005422 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003209 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005422 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004278 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011501 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003700 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003790 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004023 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011501 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004023 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003554 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004283 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003215 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003693 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003427 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003997 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004891 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005679 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003268 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005880 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003941 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011957 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003293 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013522 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003991 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011957 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003268 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007986 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003941 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004095 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004155 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003222 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003259 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007020 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011501 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003427 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003997 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005422 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003209 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004278 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004023 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003724 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011501 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003700 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003790 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004023 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004283 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003215 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003554 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003693 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005422 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003268 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011957 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005880 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004891 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005679 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003268 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007986 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003941 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013522 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011957 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003293 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003941 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003991 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004095 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004155 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009028 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009974 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003946 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008951 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004013 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003455 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3287 %
Double Excitation Contribution (+/-): 0.0916 % / 0.5798 %
||T1||/||T2|| : 12.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.696250 |
| 7 3 | 1 1 | 37 | | -0.696250 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.016904 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.016904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6267 %
Double Excitation Contribution (+/-): 0.2203 % / 1.1530 %
||T1||/||T2|| : 8.4744
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 | | 0.905423 |
| 5 1 | 2 2 | 16 | | -0.369178 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.036625 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.036625 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.024358 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.024358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247968693 6.1170339805
2 0.4954445274 13.4817313888
3 0.6714741868 18.2717420829
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.984107786732508
@@ 6 2 -108.713460128697861
@@ 6 3 -108.537430469305875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3722 %
Double Excitation Contribution : 5.6278 %
||T1||/||T2|| : 4.0950
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 | | 0.962196 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131320 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078183 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5791 %
Double Excitation Contribution : 4.4209 %
||T1||/||T2|| : 4.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.911564 |
| 5 2 | 2 1 | 18 | | -0.305664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078681 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8826 %
Double Excitation Contribution : 49.1174 %
||T1||/||T2|| : 1.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.673165 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.510777 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181638 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.358199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.142664
Printed all double excitations greater than 0.140168
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808067665 4.9200023906
2 0.4467019985 12.1553797086
3 0.6682491282 18.1839837761
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.028097889575832
@@ 6 2 -108.762202657559385
@@ 6 3 -108.540655527837302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7388 %
Double Excitation Contribution (+/-): 0.2054 % / 1.0558 %
||T1||/||T2|| : 8.8481
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 | | 0.981960 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031024 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046579 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024066 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.022590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0329 %
Double Excitation Contribution (+/-): 0.1292 % / 0.8379 %
||T1||/||T2|| : 10.1193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.908599 |
| 5 2 | 2 1 | 18 | | -0.347240 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.029843 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0756 %
Double Excitation Contribution (+/-): 3.2351 % / 32.6893 %
||T1||/||T2|| : 1.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.767784 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.280317 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.167939 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.437910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.160094
Printed all double excitations greater than 0.119874
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247968693 6.1170339805
2 0.4954445274 13.4817313888
3 0.6714741868 18.2717420829
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.984107786732508
@@ 7 2 -108.713460128697847
@@ 7 3 -108.537430469305875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3722 %
Double Excitation Contribution : 5.6278 %
||T1||/||T2|| : 4.0950
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 | | 0.962196 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078183 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131320 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5791 %
Double Excitation Contribution : 4.4209 %
||T1||/||T2|| : 4.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.911564 |
| 5 3 | 2 1 | 21 | | -0.305664 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078681 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8826 %
Double Excitation Contribution : 49.1174 %
||T1||/||T2|| : 1.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.673165 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181638 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.510777 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.358199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.142664
Printed all double excitations greater than 0.140168
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808067665 4.9200023906
2 0.4467019985 12.1553797086
3 0.6682491282 18.1839837761
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.028097889575832
@@ 7 2 -108.762202657559385
@@ 7 3 -108.540655527837302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7388 %
Double Excitation Contribution (+/-): 0.2054 % / 1.0558 %
||T1||/||T2|| : 8.8481
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 | | 0.981960 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.022590 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046579 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024066 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0329 %
Double Excitation Contribution (+/-): 0.1292 % / 0.8379 %
||T1||/||T2|| : 10.1193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.908599 |
| 5 3 | 2 1 | 21 | | -0.347240 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.029843 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.024538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0756 %
Double Excitation Contribution (+/-): 3.2351 % / 32.6893 %
||T1||/||T2|| : 1.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.767784 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.167939 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.280317 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.437910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.160094
Printed all double excitations greater than 0.119874
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2058836285 5.6023785176
2 0.2273249656 6.1858269800
3 0.8459553046 23.0196148168
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.003021027561886
@@ 8 2 -108.981579690440398
@@ 8 3 -108.362949351502280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0324 %
Double Excitation Contribution : 2.9676 %
||T1||/||T2|| : 5.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.690018 |
| 7 2 | 1 1 | 7 | | 0.690018 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009805 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009805 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008997 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008997 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013291 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010522 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013291 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010522 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012598 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.033094 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018798 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.008446 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009216 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.027543 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024102 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009667 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009216 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014071 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.015150 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013305 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013305 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.015150 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012598 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.027543 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024102 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009667 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009216 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.033094 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018798 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.008446 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009216 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014071 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007458 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007458 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013486 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023076 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010313 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008011 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023076 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008011 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007184 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007257 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010313 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.007406 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011403 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011403 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007116 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007116 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024196 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007953 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024196 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007953 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007861 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008690 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013486 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010313 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010313 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023076 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008011 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023076 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008011 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007184 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007257 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.007406 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011403 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007116 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011403 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007116 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024196 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024196 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007953 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007953 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007861 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008690 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012598 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.015948 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021430 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.007149 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009216 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016884 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.021499 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.016126 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009216 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014071 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007288 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009962 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009114 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012598 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.021499 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.016126 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009216 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.015948 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021430 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.007149 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009216 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014071 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007288 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009962 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009114 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.006891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6671 %
Double Excitation Contribution : 4.3329 %
||T1||/||T2|| : 4.6988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685959 |
| 7 2 | 1 1 | 7 | | 0.685959 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.045846 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.055776 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.045846 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.055776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5527 %
Double Excitation Contribution : 17.4473 %
||T1||/||T2|| : 2.1752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.635689 |
| 7 2 | 2 1 | 8 | | 0.635681 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.099249 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122725 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122724 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.099250 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.086481 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.086480 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.114162 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.135423 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.135424 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.114164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.181717
Printed all double excitations greater than 0.083540
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573964333 4.2829748192
2 0.1944322023 5.2907693597
3 0.7508853307 20.4326292307
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.051508222781720
@@ 8 2 -109.014472453757691
@@ 8 3 -108.458019325382836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3286 %
Double Excitation Contribution (+/-): 0.0916 % / 0.5798 %
||T1||/||T2|| : 12.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696249 |
| 7 2 | 1 1 | 7 | | 0.696249 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005316 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005316 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003692 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004741 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003692 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004741 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007191 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005543 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003437 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007191 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005543 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003437 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009182 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007505 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014916 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009353 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004049 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004106 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006993 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006993 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004106 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014916 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009353 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004049 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009182 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007505 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003959 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003959 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003329 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006822 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011721 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003729 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003913 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003838 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004093 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003714 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003762 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003834 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003822 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003932 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003325 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003522 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004926 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004112 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005516 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005826 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005603 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003445 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014045 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004051 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003545 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011838 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004176 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003298 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005051 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003331 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003975 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003951 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003902 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004116 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003329 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006822 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003714 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004926 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003838 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003762 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003834 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011721 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004093 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003932 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003325 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003822 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003522 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003729 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003913 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005826 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004112 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005516 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003545 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003298 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005603 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003445 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003975 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014045 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004176 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005051 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003331 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011838 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003951 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004051 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003902 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004116 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005333 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006312 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006880 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003441 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005301 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.008596 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006487 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008761 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003430 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006961 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003688 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004180 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005032 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003543 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005333 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006312 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.008596 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006487 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003441 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006880 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003430 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006961 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003688 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004180 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005032 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003543 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008761 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.003277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.1097 % / 0.9720 %
||T1||/||T2|| : 9.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.696514 |
| 7 2 | 1 1 | 7 | | -0.696514 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022731 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.027892 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022731 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.027892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2562 %
Double Excitation Contribution (+/-): 0.6043 % / 96.1396 %
||T1||/||T2|| : 0.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.073260 |
| 6 3 | 2 1 | 16 | | -0.039766 |
| 7 2 | 2 1 | 8 | | -0.039771 |
| 8 1 | 1 2 | 4 | | -0.150741 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675265 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.036090
Printed all double excitations greater than 0.196717
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2089046560608523
Iter. 1: Coupled cluster CC3 energy : -109.2568355507249294
Iter. 2: Coupled cluster CC3 energy : -109.2456495396905467
Iter. 3: Coupled cluster CC3 energy : -109.2472334807834216
Iter. 4: Coupled cluster CC3 energy : -109.2476375440621865
Iter. 5: Coupled cluster CC3 energy : -109.2478047167991377
Iter. 6: Coupled cluster CC3 energy : -109.2479035325951600
Iter. 7: Coupled cluster CC3 energy : -109.2479302711033711
Iter. 8: Coupled cluster CC3 energy : -109.2479368456903757
Iter. 9: Coupled cluster CC3 energy : -109.2479377444506810
Iter. 10: Coupled cluster CC3 energy : -109.2479375604594765
Iter. 11: Coupled cluster CC3 energy : -109.2479378277755444
Iter. 12: Coupled cluster CC3 energy : -109.2479378062803335
Iter. 13: Coupled cluster CC3 energy : -109.2479378253205482
Iter. 14: Coupled cluster CC3 energy : -109.2479378275561999
CC3 energy converged to within 0.10D-07 is -109.247937827556
Final 2-norm of the CC vector function: 3.48107410D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2089046561
Total CC3 energy: -109.2479378276
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077741852 8.3749616046
2 0.3781160305 10.2890605806
3 0.4393221398 11.9545635369
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.940163642313252
@@ 1 2 -108.869821797104677
@@ 1 3 -108.808615687797584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7365 %
Double Excitation Contribution : 99.2635 %
||T1||/||T2|| : 0.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.019604 |
| 2 2 | 1 1 | 27 | | 0.052021 |
| 2 2 | 2 1 | 28 | | -0.021146 |
| 3 3 | 1 1 | 34 | | 0.052021 |
| 3 3 | 2 1 | 35 | | -0.021146 |
| 5 5 | 1 1 | 41 | | -0.018768 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.379886 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.379886 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.017164
Printed all double excitations greater than 0.199262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011165 |
| 3 3 | 5 1 | 38 | | 0.011165 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281478 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562958 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281478 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281479 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562958 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.003158
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1668 %
Double Excitation Contribution : 99.8332 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | -0.014040 |
| 2 2 | 1 1 | 27 | | 0.022362 |
| 2 2 | 2 1 | 28 | | -0.010977 |
| 3 3 | 1 1 | 34 | | -0.022362 |
| 3 3 | 2 1 | 35 | | 0.010977 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.211902 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.211901 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.617134 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.617135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.008168
Printed all double excitations greater than 0.199833
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= 0.439322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310508 8.449343
2 0.380568 10.355778
3 0.442823 12.049832
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= 0.442823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310395 8.446287
2 0.380473 10.353198
3 0.442691 12.046236
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= 0.442691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310399 8.446392
2 0.380477 10.353296
3 0.442696 12.046370
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 -108.805241853853033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7469 %
Double Excitation Contribution : 99.2531 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.019350 |
| 2 2 | 1 1 | 27 | | 0.052410 |
| 2 2 | 2 1 | 28 | | -0.021275 |
| 3 3 | 1 1 | 34 | | 0.052410 |
| 3 3 | 2 1 | 35 | | -0.021275 |
| 5 5 | 1 1 | 41 | | -0.019257 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380013 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380013 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.017285
Printed all double excitations greater than 0.199252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011179 |
| 3 3 | 5 1 | 38 | | 0.011179 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281462 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562920 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281462 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281461 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562918 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.003162
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1549 %
Double Excitation Contribution : 99.8451 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | -0.013313 |
| 2 2 | 1 1 | 27 | | 0.021577 |
| 2 2 | 2 1 | 28 | | -0.010447 |
| 2 2 | 5 1 | 31 | | 0.007969 |
| 3 3 | 1 1 | 34 | | -0.021577 |
| 3 3 | 2 1 | 35 | | 0.010447 |
| 3 3 | 5 1 | 38 | | -0.007969 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.623441 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.623441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8825
Printed all single excitations greater than 0.007872
Printed all double excitations greater than 0.199845
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= 0.380477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312249 8.496722
2 0.382139 10.398526
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= 0.382139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312202 8.495450
2 0.382096 10.397348
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.865842300714405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7541 %
Double Excitation Contribution : 99.2459 %
||T1||/||T2|| : 0.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.019178 |
| 2 2 | 1 1 | 27 | | 0.052676 |
| 2 2 | 2 1 | 28 | | -0.021366 |
| 3 3 | 1 1 | 34 | | 0.052676 |
| 3 3 | 2 1 | 35 | | -0.021366 |
| 5 5 | 1 1 | 41 | | -0.019587 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380121 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380121 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.017368
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011185 |
| 3 3 | 5 1 | 38 | | 0.011185 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281448 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562895 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281448 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281448 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562895 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.003164
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314191 8.549561
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314137 8.548102
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.933800835450825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7619 %
Double Excitation Contribution : 99.2381 %
||T1||/||T2|| : 0.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.019005 |
| 2 2 | 1 1 | 27 | | 0.052958 |
| 2 2 | 2 1 | 28 | | -0.021465 |
| 3 3 | 1 1 | 34 | | 0.052958 |
| 3 3 | 2 1 | 35 | | -0.021465 |
| 5 5 | 1 1 | 41 | | -0.019936 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380235 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380235 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.017457
Printed all double excitations greater than 0.199237
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.652989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4783459231 13.0164546994
2 0.5939086817 16.1610773222
3 0.6002159207 16.3327060284
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.769591904433867
@@ 1 2 -108.654029145899926
@@ 1 3 -108.647721906806865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3016 %
Double Excitation Contribution (+/-): 84.1854 % / 12.5130 %
||T1||/||T2|| : 0.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.085073 |
| 2 2 | 2 1 | 28 | | -0.043680 |
| 3 3 | 1 1 | 34 | | 0.085073 |
| 3 3 | 2 1 | 35 | | -0.043680 |
| 5 5 | 1 1 | 41 | | 0.103450 |
| 5 5 | 2 1 | 42 | | -0.041037 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.864062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8816
Printed all single excitations greater than 0.036341
Printed all double excitations greater than 0.196671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.3140 %
Double Excitation Contribution (+/-): 0.6474 % / 37.0386 %
||T1||/||T2|| : 1.2859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.618775 |
| 5 5 | 1 1 | 41 | | 0.452395 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.388941 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.135077 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.388941 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.135077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.157878
Printed all double excitations greater than 0.122778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0112 %
Double Excitation Contribution (+/-): 0.4526 % / 5.5362 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.914002 |
| 5 5 | 1 1 | 41 | | -0.212027 |
| 5 5 | 2 1 | 42 | | 0.199285 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.049536 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.049536 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.114453 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.062085 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.114453 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.062085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048944
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= 0.600216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480732 13.081394
2 0.595483 16.203930
3 0.600920 16.351871
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= 0.600920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480704 13.080614
2 0.595470 16.203567
3 0.600915 16.351739
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.647022443960424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4637 %
Double Excitation Contribution (+/-): 84.0522 % / 12.4842 %
||T1||/||T2|| : 0.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.088871 |
| 2 2 | 2 1 | 28 | | -0.044199 |
| 3 3 | 1 1 | 34 | | 0.088871 |
| 3 3 | 2 1 | 35 | | -0.044199 |
| 5 5 | 1 1 | 41 | | 0.104085 |
| 5 5 | 2 1 | 42 | | -0.041201 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.863413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8819
Printed all single excitations greater than 0.037222
Printed all double excitations greater than 0.196506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2417 %
Double Excitation Contribution (+/-): 0.6035 % / 31.1548 %
||T1||/||T2|| : 1.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.690397 |
| 5 5 | 1 1 | 41 | | 0.414138 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.355893 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.121536 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.355893 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.121536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.165217
Printed all double excitations greater than 0.112709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4699 %
Double Excitation Contribution (+/-): 0.4644 % / 7.0658 %
||T1||/||T2|| : 3.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.895339 |
| 5 5 | 1 1 | 41 | | -0.246360 |
| 5 5 | 2 1 | 42 | | 0.207860 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.138398 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.070816 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.138398 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.070816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192323
Printed all double excitations greater than 0.054882
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= 0.595470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307946 8.379637
2 0.480941 13.087082
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= 0.480941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311542 8.477498
2 0.485756 13.218094
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= 0.485756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311398 8.473566
2 0.485563 13.212838
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= 0.485563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311404 8.473725
2 0.485570 13.213031
Converged root to diff. -0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.762367845297689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2429 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6916 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.031853 |
| 3 3 | 1 1 | 34 | | 0.031853 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.009856
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8150 %
Double Excitation Contribution (+/-): 83.7620 % / 12.4230 %
||T1||/||T2|| : 0.1992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.096554 |
| 2 2 | 2 1 | 28 | | -0.045277 |
| 3 3 | 1 1 | 34 | | 0.096556 |
| 3 3 | 2 1 | 35 | | -0.045278 |
| 5 5 | 1 1 | 41 | | 0.105565 |
| 5 5 | 2 1 | 42 | | -0.041539 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.862024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.039064
Printed all double excitations greater than 0.196148
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316373 8.608957
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316239 8.605298
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316243 8.605397
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.931695281654257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2454 %
Double Excitation Contribution (+/-): 0.0655 % / 99.6891 %
||T1||/||T2|| : 0.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.032030 |
| 3 3 | 1 1 | 34 | | 0.032030 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.009907
Printed all double excitations greater than 0.199754
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.581834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3544845445 9.6460151370
2 0.4682799558 12.7425457952
3 0.5047073226 13.7337848685
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.893453283053148
@@ 2 2 -108.779657871750615
@@ 2 3 -108.743230504970171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8247 %
Double Excitation Contribution : 79.1753 %
||T1||/||T2|| : 0.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.444168 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.653085 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213541 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.512605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.091268
Printed all double excitations greater than 0.177961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6196 %
Double Excitation Contribution : 88.3804 %
||T1||/||T2|| : 0.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.331386 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.315363 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.775393 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.350836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.068175
Printed all double excitations greater than 0.188022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6229 %
Double Excitation Contribution : 41.3771 %
||T1||/||T2|| : 1.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.754160 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.238998 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.297517 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.168183 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.335811 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.200704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.153131
Printed all double excitations greater than 0.128650
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= 0.504707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357473 9.727325
2 0.471355 12.826218
3 0.506668 13.787150
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= 0.506668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357397 9.725273
2 0.471282 12.824234
3 0.506630 13.786102
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.741307870712319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5638 %
Double Excitation Contribution : 78.4362 %
||T1||/||T2|| : 0.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.452145 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.650571 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212702 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.509050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.092874
Printed all double excitations greater than 0.177128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6392 %
Double Excitation Contribution : 87.3608 %
||T1||/||T2|| : 0.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.346105 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.302830 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.769678 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.358644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.071103
Printed all double excitations greater than 0.186934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7823 %
Double Excitation Contribution : 42.2177 %
||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 | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.748770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.257022 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.288011 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.166282 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.346251 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.198782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.152029
Printed all double excitations greater than 0.129950
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= 0.471282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358699 9.760699
2 0.472623 12.860720
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= 0.472623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358648 9.759316
2 0.472576 12.859460
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.775361358039291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8953 %
Double Excitation Contribution : 78.1047 %
||T1||/||T2|| : 0.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.455679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.649412 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212368 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.507455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.093585
Printed all double excitations greater than 0.176754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1281 %
Double Excitation Contribution : 86.8719 %
||T1||/||T2|| : 0.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.352956 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.297110 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.766836 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.362164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.072465
Printed all double excitations greater than 0.186410
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362556 9.865652
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362432 9.862286
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362436 9.862397
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.885501384019378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9010 %
Double Excitation Contribution : 77.0990 %
||T1||/||T2|| : 0.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.466239 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645989 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211336 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.502459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.095710
Printed all double excitations greater than 0.175612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.507221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440126628 9.3610607408
2 0.3561111826 9.6902782124
3 0.4152410202 11.2992829392
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.903925164747733
@@ 2 2 -108.891826644912243
@@ 2 3 -108.832696807399373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5331 %
Double Excitation Contribution (+/-): 5.8381 % / 66.6289 %
||T1||/||T2|| : 0.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.508003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.453951 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.231208 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104944
Printed all double excitations greater than 0.170255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1270 %
Double Excitation Contribution (+/-): 12.1095 % / 26.7634 %
||T1||/||T2|| : 1.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.769138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.345592 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338400 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.352785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.156368
Printed all double excitations greater than 0.124696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0639 %
Double Excitation Contribution (+/-): 15.6097 % / 15.3264 %
||T1||/||T2|| : 1.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.818436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111487 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.385856 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.211786 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.264251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.166209
Printed all double excitations greater than 0.111240
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= 0.415241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347520 9.456498
2 0.358993 9.768698
3 0.417887 11.371295
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= 0.417887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347427 9.453958
2 0.358926 9.766884
3 0.417822 11.369521
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.830115599597974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1491 %
Double Excitation Contribution (+/-): 4.9963 % / 62.8546 %
||T1||/||T2|| : 0.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.551110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.428827 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.213233 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.620583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.113400
Printed all double excitations greater than 0.164743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8740 %
Double Excitation Contribution (+/-): 12.1117 % / 28.0143 %
||T1||/||T2|| : 1.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.760610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.370737 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338323 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.336589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.154757
Printed all double excitations greater than 0.126690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6570 %
Double Excitation Contribution (+/-): 16.6880 % / 16.6550 %
||T1||/||T2|| : 1.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.804025 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.399022 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.230653 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.276617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.163287
Printed all double excitations greater than 0.115487
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= 0.358926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349490 9.510109
2 0.360632 9.813304
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= 0.360632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349438 9.508682
2 0.360608 9.812634
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.887330146151641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3993 %
Double Excitation Contribution (+/-): 4.4700 % / 60.1306 %
||T1||/||T2|| : 0.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.579570 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411032 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.201197 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.609858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.118995
Printed all double excitations greater than 0.160749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6199 %
Double Excitation Contribution (+/-): 12.1617 % / 29.2183 %
||T1||/||T2|| : 1.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.752135 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.387570 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338958 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.326132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.153127
Printed all double excitations greater than 0.128655
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349810 9.518818
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349800 9.518533
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.898138181990504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0852 %
Double Excitation Contribution (+/-): 4.3605 % / 59.5543 %
||T1||/||T2|| : 0.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.585405 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.407153 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.198603 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.607558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.120142
Printed all double excitations greater than 0.159893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.581834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3544845445 9.6460151370
2 0.4682799558 12.7425457952
3 0.5047073226 13.7337848685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.893453283053148
@@ 3 2 -108.779657871750615
@@ 3 3 -108.743230504970171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8247 %
Double Excitation Contribution : 79.1753 %
||T1||/||T2|| : 0.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.444168 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213541 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.653085 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.512605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.091268
Printed all double excitations greater than 0.177961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6196 %
Double Excitation Contribution : 88.3804 %
||T1||/||T2|| : 0.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.331386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.315363 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.350836 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.775393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.068175
Printed all double excitations greater than 0.188022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6229 %
Double Excitation Contribution : 41.3771 %
||T1||/||T2|| : 1.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.754160 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.297517 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.238998 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.168183 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.200704 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.335811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.153131
Printed all double excitations greater than 0.128650
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= 0.504707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357473 9.727325
2 0.471355 12.826218
3 0.506668 13.787150
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= 0.506668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357397 9.725273
2 0.471282 12.824234
3 0.506630 13.786102
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.741307870712319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5638 %
Double Excitation Contribution : 78.4362 %
||T1||/||T2|| : 0.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.452145 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212702 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.650571 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.509050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.092874
Printed all double excitations greater than 0.177128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6392 %
Double Excitation Contribution : 87.3608 %
||T1||/||T2|| : 0.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.346105 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.302830 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.358644 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.769678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.071103
Printed all double excitations greater than 0.186934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7823 %
Double Excitation Contribution : 42.2177 %
||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 | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.748770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.288011 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.257022 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.166282 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.198782 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.346251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.152029
Printed all double excitations greater than 0.129950
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= 0.471282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358699 9.760699
2 0.472623 12.860720
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= 0.472623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358648 9.759316
2 0.472576 12.859460
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.775361358039291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8953 %
Double Excitation Contribution : 78.1047 %
||T1||/||T2|| : 0.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.455679 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212368 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.649412 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.507455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.093585
Printed all double excitations greater than 0.176754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1281 %
Double Excitation Contribution : 86.8719 %
||T1||/||T2|| : 0.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.352956 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.297110 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.362164 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.766836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.072465
Printed all double excitations greater than 0.186410
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362556 9.865652
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362432 9.862286
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362436 9.862397
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.885501384019378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9010 %
Double Excitation Contribution : 77.0990 %
||T1||/||T2|| : 0.5450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.466239 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211336 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645989 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.502459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.095710
Printed all double excitations greater than 0.175612
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.507221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440126628 9.3610607408
2 0.3561111826 9.6902782124
3 0.4152410202 11.2992829392
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.903925164747733
@@ 3 2 -108.891826644912243
@@ 3 3 -108.832696807399358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5331 %
Double Excitation Contribution (+/-): 5.8381 % / 66.6289 %
||T1||/||T2|| : 0.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.508003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.453951 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.231208 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104944
Printed all double excitations greater than 0.170255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1270 %
Double Excitation Contribution (+/-): 12.1095 % / 26.7634 %
||T1||/||T2|| : 1.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.769138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.352785 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.345592 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.156368
Printed all double excitations greater than 0.124696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0639 %
Double Excitation Contribution (+/-): 15.6097 % / 15.3264 %
||T1||/||T2|| : 1.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.818436 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.211786 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111487 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.385856 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.264251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.166209
Printed all double excitations greater than 0.111240
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= 0.415241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347520 9.456498
2 0.358993 9.768698
3 0.417887 11.371295
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= 0.417887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347427 9.453958
2 0.358926 9.766884
3 0.417822 11.369521
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.830115599597974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1491 %
Double Excitation Contribution (+/-): 4.9963 % / 62.8546 %
||T1||/||T2|| : 0.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.551110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.428827 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.213233 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.620583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.113400
Printed all double excitations greater than 0.164743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8740 %
Double Excitation Contribution (+/-): 12.1117 % / 28.0143 %
||T1||/||T2|| : 1.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.760610 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.336589 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.370737 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.154757
Printed all double excitations greater than 0.126690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6570 %
Double Excitation Contribution (+/-): 16.6880 % / 16.6550 %
||T1||/||T2|| : 1.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.804025 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.230653 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.399022 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.276617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.163287
Printed all double excitations greater than 0.115487
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= 0.358926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349490 9.510109
2 0.360632 9.813304
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= 0.360632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349438 9.508682
2 0.360608 9.812634
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.887330146151641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3993 %
Double Excitation Contribution (+/-): 4.4700 % / 60.1306 %
||T1||/||T2|| : 0.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.579570 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411032 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.201197 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.609858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.118995
Printed all double excitations greater than 0.160749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6199 %
Double Excitation Contribution (+/-): 12.1617 % / 29.2183 %
||T1||/||T2|| : 1.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.752135 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.326132 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.387570 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.153127
Printed all double excitations greater than 0.128655
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349810 9.518818
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349800 9.518533
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.898138181990490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0852 %
Double Excitation Contribution (+/-): 4.3605 % / 59.5543 %
||T1||/||T2|| : 0.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.585405 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.407153 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.198603 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.607558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.120142
Printed all double excitations greater than 0.159893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767901764 10.2529822566
2 0.4373942166 11.9021020796
3 0.4549562150 12.3799883639
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.871147651155127
@@ 4 2 -108.810543610937160
@@ 4 3 -108.792981612599206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009723 |
| 3 2 | 5 1 | 11 | | 0.009723 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490505 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490514 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490508 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.002750
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0894 %
Double Excitation Contribution : 99.9106 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016347 |
| 2 3 | 2 1 | 15 | | -0.008093 |
| 3 2 | 1 1 | 7 | | 0.016347 |
| 3 2 | 2 1 | 8 | | -0.008093 |
| 4 1 | 1 2 | 4 | | 0.010393 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.314870 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.301594 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581359 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.301592 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.005981
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2319 %
Double Excitation Contribution : 97.7681 %
||T1||/||T2|| : 0.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.096412 |
| 2 3 | 2 1 | 15 | | -0.039302 |
| 3 2 | 1 1 | 7 | | 0.096411 |
| 3 2 | 2 1 | 8 | | -0.039302 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.364829 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.604390 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.604393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.029879
Printed all double excitations greater than 0.197756
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= 0.454956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380141 10.344164
2 0.442220 12.033406
3 0.458616 12.479563
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= 0.458616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380040 10.341413
2 0.442078 12.029547
3 0.458505 12.476564
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= 0.458505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380043 10.341496
2 0.442082 12.029663
3 0.458509 12.476654
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.789429223878741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009739 |
| 3 2 | 5 1 | 11 | | 0.009739 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490472 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490481 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490472 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.002755
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0817 %
Double Excitation Contribution : 99.9183 %
||T1||/||T2|| : 0.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.015688 |
| 2 3 | 2 1 | 15 | | -0.007608 |
| 2 3 | 5 1 | 18 | | -0.005735 |
| 3 2 | 1 1 | 7 | | 0.015688 |
| 3 2 | 2 1 | 8 | | -0.007608 |
| 3 2 | 5 1 | 11 | | -0.005735 |
| 4 1 | 1 2 | 4 | | 0.009671 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.290642 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.314149 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581130 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.314149 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.005718
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4190 %
Double Excitation Contribution : 97.5810 %
||T1||/||T2|| : 0.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.100644 |
| 2 3 | 2 1 | 15 | | -0.040435 |
| 3 2 | 1 1 | 7 | | 0.100644 |
| 3 2 | 2 1 | 8 | | -0.040435 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.357670 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599979 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.031106
Printed all double excitations greater than 0.197566
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= 0.442082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380493 10.353754
2 0.442717 12.046933
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= 0.442717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380476 10.353281
2 0.442692 12.046275
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.805245351428908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009736 |
| 3 2 | 5 1 | 11 | | 0.009736 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490468 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490476 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490468 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.002754
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.015540 |
| 2 3 | 2 1 | 15 | | -0.007531 |
| 2 3 | 5 1 | 18 | | -0.005734 |
| 3 2 | 1 1 | 7 | | 0.015540 |
| 3 2 | 2 1 | 8 | | -0.007531 |
| 3 2 | 5 1 | 11 | | -0.005734 |
| 4 1 | 1 2 | 4 | | 0.009590 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.287822 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.315835 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.580942 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.315835 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.580942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.005670
Printed all double excitations greater than 0.199920
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382139 10.398541
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382096 10.397350
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.865842221897495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009745 |
| 3 2 | 5 1 | 11 | | 0.009746 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490451 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490458 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490452 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.002756
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.548006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094727840 8.4211828290
2 0.3616453056 9.8408693593
3 0.4533739972 12.3369340283
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.938465043516857
@@ 4 2 -108.886292521922556
@@ 4 3 -108.794563830368276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2424 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6920 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.031820 |
| 3 2 | 1 1 | 7 | | -0.031820 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487987 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486426 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487987 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.009846
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7228 %
Double Excitation Contribution (+/-): 0.1925 % / 99.0846 %
||T1||/||T2|| : 0.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.057068 |
| 2 3 | 2 1 | 15 | | -0.017094 |
| 3 2 | 1 1 | 7 | | -0.057068 |
| 3 2 | 2 1 | 8 | | 0.017094 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.471899 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.492861 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.471899 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.492861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.017004
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7628 %
Double Excitation Contribution (+/-): 2.1028 % / 96.1344 %
||T1||/||T2|| : 0.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.084077 |
| 2 3 | 2 1 | 15 | | 0.039349 |
| 3 2 | 1 1 | 7 | | 0.084077 |
| 3 2 | 2 1 | 8 | | -0.039349 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.821125 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.285590 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.285590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.026554
Printed all double excitations greater than 0.198229
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= 0.453374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312366 8.499906
2 0.365061 9.933824
3 0.457709 12.454898
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= 0.457709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312237 8.496401
2 0.364911 9.929723
3 0.457520 12.449763
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= 0.457520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312243 8.496554
2 0.364917 9.929901
3 0.457528 12.449981
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.790409419218975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2432 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6912 %
||T1||/||T2|| : 0.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.031878 |
| 3 2 | 1 1 | 7 | | -0.031878 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488058 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486296 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488058 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.009863
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7352 %
Double Excitation Contribution (+/-): 0.1894 % / 99.0754 %
||T1||/||T2|| : 0.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.057543 |
| 2 3 | 2 1 | 15 | | -0.017270 |
| 3 2 | 1 1 | 7 | | -0.057543 |
| 3 2 | 2 1 | 8 | | 0.017270 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473664 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.491841 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473664 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.491841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.017149
Printed all double excitations greater than 0.199263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9638 %
Double Excitation Contribution (+/-): 2.2177 % / 95.8185 %
||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 3 | 1 1 | 14 | | -0.089079 |
| 2 3 | 2 1 | 15 | | 0.040889 |
| 3 2 | 1 1 | 7 | | 0.089079 |
| 3 2 | 2 1 | 8 | | -0.040889 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.812209 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.288471 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.288471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.028027
Printed all double excitations greater than 0.198026
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= 0.364917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314906 8.569032
2 0.368023 10.014413
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= 0.368023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314819 8.566666
2 0.367922 10.011678
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= 0.367922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314822 8.566743
2 0.367926 10.011765
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.880012213859516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2444 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6900 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.031963 |
| 3 2 | 1 1 | 7 | | -0.031963 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488165 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486137 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488165 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.009887
Printed all double excitations greater than 0.199755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7478 %
Double Excitation Contribution (+/-): 0.1868 % / 99.0655 %
||T1||/||T2|| : 0.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.058024 |
| 2 3 | 2 1 | 15 | | -0.017441 |
| 3 2 | 1 1 | 7 | | -0.058024 |
| 3 2 | 2 1 | 8 | | 0.017441 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475256 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.490851 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475256 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.017295
Printed all double excitations greater than 0.199251
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316281 8.606437
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316241 8.605362
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.931696577059583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2450 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6895 %
||T1||/||T2|| : 0.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.032001 |
| 3 2 | 1 1 | 7 | | -0.032001 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488211 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486065 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488211 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.009899
Printed all double excitations greater than 0.199755
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.609038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2041646510 5.5556027598
2 0.3082279347 8.3873087547
3 0.5658225019 15.3968134927
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.043773176578412
@@ 5 2 -108.939709892879577
@@ 5 3 -108.682115325698959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9063 %
Double Excitation Contribution : 4.0937 %
||T1||/||T2|| : 4.8402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.688769 |
| 7 3 | 1 1 | 37 | | 0.688769 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055405 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064482 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055405 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4449 %
Double Excitation Contribution : 3.5551 %
||T1||/||T2|| : 5.2085
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 | | -0.328384 |
| 5 1 | 2 2 | 16 | | 0.232466 |
| 6 2 | 1 1 | 29 | | 0.625494 |
| 7 3 | 1 1 | 37 | | 0.625494 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060054 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0071 %
Double Excitation Contribution : 7.9929 %
||T1||/||T2|| : 3.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.884970 |
| 6 2 | 1 1 | 29 | | 0.198399 |
| 7 3 | 1 1 | 37 | | 0.198399 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077512 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090351 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090351 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062279 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068614 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062279 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056544
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= 0.565823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205480 5.591398
2 0.312090 8.492411
3 0.566989 15.428569
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= 0.566989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205447 5.590504
2 0.311999 8.489935
3 0.566961 15.427805
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.680976412486245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8989 %
Double Excitation Contribution : 4.1011 %
||T1||/||T2|| : 4.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.688703 |
| 7 3 | 1 1 | 37 | | 0.688703 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055192 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064331 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055192 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4201 %
Double Excitation Contribution : 3.5799 %
||T1||/||T2|| : 5.1898
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 | | -0.334965 |
| 5 1 | 2 2 | 16 | | 0.234852 |
| 6 2 | 1 1 | 29 | | 0.623167 |
| 7 3 | 1 1 | 37 | | 0.623167 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059958 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0397 %
Double Excitation Contribution : 7.9603 %
||T1||/||T2|| : 3.4003
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 | | 0.883417 |
| 6 2 | 1 1 | 29 | | 0.201281 |
| 7 3 | 1 1 | 37 | | 0.201281 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077347 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090111 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090111 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062210 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068465 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062210 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.191875
Printed all double excitations greater than 0.056428
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= 0.311999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211845 5.764596
2 0.329293 8.960516
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= 0.329293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211471 5.754426
2 0.328349 8.934837
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= 0.328349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211491 5.754961
2 0.328396 8.936114
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.919541679167082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8698 %
Double Excitation Contribution : 4.1302 %
||T1||/||T2|| : 4.8179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.688414 |
| 7 3 | 1 1 | 37 | | 0.688414 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.054120 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063608 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054120 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3074 %
Double Excitation Contribution : 3.6926 %
||T1||/||T2|| : 5.1070
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 | | -0.365084 |
| 5 1 | 2 2 | 16 | | 0.245007 |
| 6 2 | 1 1 | 29 | | 0.612079 |
| 7 3 | 1 1 | 37 | | 0.612079 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038537 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038537 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059339 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038432
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213876 5.819850
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213832 5.818660
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.034105984758739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8603 %
Double Excitation Contribution : 4.1397 %
||T1||/||T2|| : 4.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.688306 |
| 7 3 | 1 1 | 37 | | 0.688306 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041211 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041211 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.053675 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063287 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053675 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040693
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1006998676 2.7401827873
2 0.1496048080 4.0709539113
3 0.4369148634 11.8890582147
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.147237959949365
@@ 5 2 -109.098333019515167
@@ 5 3 -108.811022964169254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.1593 % / 0.4871 %
||T1||/||T2|| : 12.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695007 |
| 7 3 | 1 1 | 37 | | 0.695007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004861 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004861 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1047 % / 0.5716 %
||T1||/||T2|| : 12.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.697939 |
| 7 3 | 1 1 | 37 | | -0.697939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2324 %
Double Excitation Contribution (+/-): 0.2506 % / 1.5170 %
||T1||/||T2|| : 7.4549
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 | | 0.909784 |
| 5 1 | 2 2 | 16 | | -0.354942 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
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= 0.436915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100747 2.741457
2 0.149717 4.073998
3 0.436949 11.889984
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.810988937726663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3536 %
Double Excitation Contribution (+/-): 0.1593 % / 0.4872 %
||T1||/||T2|| : 12.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695006 |
| 7 3 | 1 1 | 37 | | 0.695006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004862 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004862 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1047 % / 0.5716 %
||T1||/||T2|| : 12.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.697939 |
| 7 3 | 1 1 | 37 | | -0.697939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2324 %
Double Excitation Contribution (+/-): 0.2506 % / 1.5170 %
||T1||/||T2|| : 7.4549
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 | | 0.909784 |
| 5 1 | 2 2 | 16 | | -0.354942 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
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= 0.149717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102726 2.795304
2 0.154042 4.191696
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= 0.154042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102702 2.794676
2 0.153989 4.190252
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.093948883201321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4825 %
||T1||/||T2|| : 12.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.694812 |
| 7 3 | 1 1 | 37 | | 0.694812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005295 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005295 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004873 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006915 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005609 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004873 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006915 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005609 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008644 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003240 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004094 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003510 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004871 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003875 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003771 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004054 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004609 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005043 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010733 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003771 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003510 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004054 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004609 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005043 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003876 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003395 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005660 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008644 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008518 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003240 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003230 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009461 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004394 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010733 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004871 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003875 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004094 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004140 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004140 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003314 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003391 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007327 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004095 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005743 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003232 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005743 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012231 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003890 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012231 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003744 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004822 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003613 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003694 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003710 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004540 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004863 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005741 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005935 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004017 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015575 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004478 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003591 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003471 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012651 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008258 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004017 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004302 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003314 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003391 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007327 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012231 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003710 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004540 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005743 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003232 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004095 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012231 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003890 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004822 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003613 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003744 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003694 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005743 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012651 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005935 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004863 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005741 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008258 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004017 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015575 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003591 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003471 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012651 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004017 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004478 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004302 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005660 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008518 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003230 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009461 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004394 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003876 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1031 % / 0.5739 %
||T1||/||T2|| : 12.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.697750 |
| 7 3 | 1 1 | 37 | | -0.697750 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004913 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004913 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003333 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004691 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006917 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005381 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003319 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003333 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004691 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006917 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005381 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003319 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011517 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012584 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004479 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003836 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003495 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012899 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005277 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004680 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003552 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003604 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003885 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004341 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005230 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009696 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004515 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004000 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003495 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003885 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004341 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005230 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003552 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004515 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004000 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005894 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011517 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004152 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012584 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004479 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012899 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005277 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009696 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004680 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003604 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.003836 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004016 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003716 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003716 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003388 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003330 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006983 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003984 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005130 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012292 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003909 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003930 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004183 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003952 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004107 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003697 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003454 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003939 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004324 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003842 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005400 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005684 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004026 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004014 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012433 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003339 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005711 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003745 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015735 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004436 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003516 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003776 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003639 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003515 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004192 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004005 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004247 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003388 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003330 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006983 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003939 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004324 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005130 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003984 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012292 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003909 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003930 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004183 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004107 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003697 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003952 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003454 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003515 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004192 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005684 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003842 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005400 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003516 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004026 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004014 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005711 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003745 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015735 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003776 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003639 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012433 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003339 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004436 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004005 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004247 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005642 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006692 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007195 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005339 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007398 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003551 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005642 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006692 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005894 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007195 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004152 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003551 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005339 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103007 2.802973
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103006 2.802931
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 -109.144932003544682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3597 %
Double Excitation Contribution (+/-): 0.1585 % / 0.4819 %
||T1||/||T2|| : 12.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.694791 |
| 7 3 | 1 1 | 37 | | 0.694791 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005299 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005299 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004875 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006913 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005612 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004875 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006913 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005612 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003234 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004082 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003509 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004866 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003756 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004050 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004601 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005035 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010711 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003756 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003509 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004050 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004601 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005035 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003390 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005667 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008530 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003234 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003236 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009436 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004385 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010711 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004866 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004082 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004142 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004142 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003390 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007325 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004090 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005742 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003235 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005742 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012223 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003889 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012223 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003742 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004815 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003695 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003707 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004534 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004858 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005742 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005936 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004016 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012645 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015552 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004473 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003578 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003463 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012645 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008251 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004016 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004301 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003390 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007325 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012223 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003707 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004534 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005742 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003235 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004090 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012223 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003889 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004815 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003742 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003695 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005742 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012645 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005936 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004858 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005742 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008251 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004016 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015552 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003578 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003463 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012645 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004016 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004473 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004301 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005667 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008530 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003236 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009436 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004385 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003201
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.671474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128059067 5.7907432887
2 0.4740406640 12.8993026403
3 0.6006638003 16.3448934509
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.035131920878740
@@ 6 2 -108.773897163517702
@@ 6 3 -108.647274027260679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3677 %
Double Excitation Contribution : 6.6323 %
||T1||/||T2|| : 3.7520
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 | | 0.958611 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144340 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086588 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0386 %
Double Excitation Contribution : 5.9614 %
||T1||/||T2|| : 3.9717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.912510 |
| 5 2 | 2 1 | 18 | | -0.277485 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123497 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193947
Printed all double excitations greater than 0.048832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3932 %
Double Excitation Contribution : 66.6068 %
||T1||/||T2|| : 0.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.149378 |
| 6 1 | 1 1 | 1 | | -0.528507 |
| 6 1 | 1 2 | 9 | | 0.116709 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.600697 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.224696 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.115574
Printed all double excitations greater than 0.163226
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= 0.600664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213947 5.821804
2 0.475655 12.943236
3 0.603873 16.432220
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= 0.603873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213899 5.820499
2 0.475588 12.941413
3 0.603737 16.428513
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= 0.603737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213901 5.820554
2 0.475591 12.941491
3 0.603743 16.428687
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.644194686129296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3834 %
Double Excitation Contribution : 6.6166 %
||T1||/||T2|| : 3.7568
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 | | 0.958651 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144300 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086572 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1089 %
Double Excitation Contribution : 5.8911 %
||T1||/||T2|| : 3.9968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.912615 |
| 5 2 | 2 1 | 18 | | -0.278292 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.121578 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194019
Printed all double excitations greater than 0.048543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8873 %
Double Excitation Contribution : 66.1127 %
||T1||/||T2|| : 0.7159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.146903 |
| 6 1 | 1 1 | 1 | | -0.533342 |
| 6 1 | 1 2 | 9 | | 0.118124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597868 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.222321 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.116426
Printed all double excitations greater than 0.162619
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= 0.475591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215727 5.870236
2 0.478170 13.011656
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= 0.478170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215695 5.869355
2 0.478123 13.010393
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.769814656630217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4152 %
Double Excitation Contribution : 6.5848 %
||T1||/||T2|| : 3.7665
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 | | 0.958754 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144135 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086448 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193303
Printed all double excitations greater than 0.051322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2209 %
Double Excitation Contribution : 5.7791 %
||T1||/||T2|| : 4.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.912775 |
| 5 2 | 2 1 | 18 | | -0.279634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.118501 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048079
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218730 5.951953
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218701 5.951164
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.029236583917921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4847 %
Double Excitation Contribution : 6.5153 %
||T1||/||T2|| : 3.7879
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 | | 0.959009 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.143580 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086030 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051050
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.668249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706223665 4.6428707703
2 0.4308086726 11.7229003118
3 0.5746497566 15.6370153124
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.077315461031830
@@ 6 2 -108.817129154929589
@@ 6 3 -108.673288070979950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5522 %
Double Excitation Contribution (+/-): 0.2515 % / 1.1963 %
||T1||/||T2|| : 8.2504
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 | | 0.982960 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028367 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052372 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024317 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024150 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7750 %
Double Excitation Contribution (+/-): 0.1414 % / 1.0836 %
||T1||/||T2|| : 8.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.919356 |
| 5 2 | 2 1 | 18 | | -0.322685 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044360 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022498 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9733 %
Double Excitation Contribution (+/-): 14.0093 % / 71.0174 %
||T1||/||T2|| : 0.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.125496 |
| 6 1 | 1 1 | 1 | | 0.345661 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.546286 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.357067 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.588637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.077391
Printed all double excitations greater than 0.184420
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= 0.574650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172086 4.682701
2 0.432621 11.772217
3 0.579422 15.766887
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= 0.579422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172023 4.680982
2 0.432541 11.770047
3 0.579195 15.760686
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= 0.579195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172026 4.681064
2 0.432545 11.770151
3 0.579205 15.760968
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.668732888460951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5564 %
Double Excitation Contribution (+/-): 0.2498 % / 1.1938 %
||T1||/||T2|| : 8.2628
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 | | 0.982899 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028687 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052319 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024314 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024139 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.1410 % / 1.0688 %
||T1||/||T2|| : 9.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.918908 |
| 5 2 | 2 1 | 18 | | -0.323784 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043499 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022227 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0335 %
Double Excitation Contribution (+/-): 13.5725 % / 70.3940 %
||T1||/||T2|| : 0.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.126576 |
| 6 1 | 1 1 | 1 | | 0.360619 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.539526 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.351339 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.590249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.080084
Printed all double excitations greater than 0.183266
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= 0.432545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173983 4.734317
2 0.434993 11.836770
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= 0.434993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173957 4.733601
2 0.434959 11.835842
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.812978624388421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2473 % / 1.1895 %
||T1||/||T2|| : 8.2823
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 | | 0.982822 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029073 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052210 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024292 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8105 %
Double Excitation Contribution (+/-): 0.1404 % / 1.0491 %
||T1||/||T2|| : 9.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.918310 |
| 5 2 | 2 1 | 18 | | -0.325214 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.042382 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021876 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.031648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021813
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176739 4.809318
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176717 4.808716
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.071220756258697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5767 %
Double Excitation Contribution (+/-): 0.2431 % / 1.1802 %
||T1||/||T2|| : 8.3223
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 | | 0.982737 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029547 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051937 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024213 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.023967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023860
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.671474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128059067 5.7907432887
2 0.4740406640 12.8993026403
3 0.6006638003 16.3448934509
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.035131920878740
@@ 7 2 -108.773897163517717
@@ 7 3 -108.647274027260679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3677 %
Double Excitation Contribution : 6.6323 %
||T1||/||T2|| : 3.7520
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 | | 0.958611 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086588 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144340 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0386 %
Double Excitation Contribution : 5.9614 %
||T1||/||T2|| : 3.9717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.912510 |
| 5 3 | 2 1 | 21 | | -0.277485 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123497 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193947
Printed all double excitations greater than 0.048832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3932 %
Double Excitation Contribution : 66.6068 %
||T1||/||T2|| : 0.7081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.149378 |
| 7 1 | 1 1 | 1 | | -0.528507 |
| 7 1 | 1 2 | 9 | | 0.116709 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.224696 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.600697 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.115574
Printed all double excitations greater than 0.163226
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= 0.600664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213947 5.821804
2 0.475655 12.943236
3 0.603873 16.432220
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= 0.603873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213899 5.820499
2 0.475588 12.941413
3 0.603737 16.428513
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= 0.603737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213901 5.820554
2 0.475591 12.941491
3 0.603743 16.428687
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.644194686129296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3834 %
Double Excitation Contribution : 6.6166 %
||T1||/||T2|| : 3.7568
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 | | 0.958651 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086572 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144300 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1089 %
Double Excitation Contribution : 5.8911 %
||T1||/||T2|| : 3.9968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.912615 |
| 5 3 | 2 1 | 21 | | -0.278292 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.121578 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194019
Printed all double excitations greater than 0.048543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8873 %
Double Excitation Contribution : 66.1127 %
||T1||/||T2|| : 0.7159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.146903 |
| 7 1 | 1 1 | 1 | | -0.533342 |
| 7 1 | 1 2 | 9 | | 0.118124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.222321 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597868 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.116426
Printed all double excitations greater than 0.162619
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= 0.475591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215727 5.870236
2 0.478170 13.011656
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= 0.478170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215695 5.869355
2 0.478123 13.010393
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.769814656630231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4152 %
Double Excitation Contribution : 6.5848 %
||T1||/||T2|| : 3.7665
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 | | 0.958754 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086448 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144135 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193303
Printed all double excitations greater than 0.051322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2209 %
Double Excitation Contribution : 5.7791 %
||T1||/||T2|| : 4.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.912775 |
| 5 3 | 2 1 | 21 | | -0.279634 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.118501 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.060977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048079
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218730 5.951953
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218701 5.951164
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.029236583917921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4847 %
Double Excitation Contribution : 6.5153 %
||T1||/||T2|| : 3.7879
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 | | 0.959009 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086030 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.143580 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051050
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.668249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706223665 4.6428707703
2 0.4308086726 11.7229003118
3 0.5746497566 15.6370153124
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.077315461031830
@@ 7 2 -108.817129154929603
@@ 7 3 -108.673288070979950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5522 %
Double Excitation Contribution (+/-): 0.2515 % / 1.1963 %
||T1||/||T2|| : 8.2504
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 | | 0.982960 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024150 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052372 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024317 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028367 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7750 %
Double Excitation Contribution (+/-): 0.1414 % / 1.0836 %
||T1||/||T2|| : 8.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.919356 |
| 5 3 | 2 1 | 21 | | -0.322685 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044360 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022498 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9733 %
Double Excitation Contribution (+/-): 14.0093 % / 71.0174 %
||T1||/||T2|| : 0.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.125496 |
| 7 1 | 1 1 | 1 | | 0.345661 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.357067 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.546286 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.588637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.077391
Printed all double excitations greater than 0.184420
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= 0.574650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172086 4.682701
2 0.432621 11.772217
3 0.579422 15.766887
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= 0.579422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172023 4.680982
2 0.432541 11.770047
3 0.579195 15.760686
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= 0.579195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172026 4.681064
2 0.432545 11.770151
3 0.579205 15.760968
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.668732888460951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5564 %
Double Excitation Contribution (+/-): 0.2498 % / 1.1938 %
||T1||/||T2|| : 8.2628
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 | | 0.982899 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024139 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052319 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024314 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028687 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.1410 % / 1.0688 %
||T1||/||T2|| : 9.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.918908 |
| 5 3 | 2 1 | 21 | | -0.323784 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043499 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022227 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0335 %
Double Excitation Contribution (+/-): 13.5725 % / 70.3940 %
||T1||/||T2|| : 0.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.126576 |
| 7 1 | 1 1 | 1 | | 0.360619 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.351339 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.539526 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.590249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.080084
Printed all double excitations greater than 0.183266
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= 0.432545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173983 4.734317
2 0.434993 11.836770
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= 0.434993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173957 4.733601
2 0.434959 11.835842
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.812978624388421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2473 % / 1.1895 %
||T1||/||T2|| : 8.2823
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 | | 0.982822 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024115 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052210 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024292 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8105 %
Double Excitation Contribution (+/-): 0.1404 % / 1.0491 %
||T1||/||T2|| : 9.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.918310 |
| 5 3 | 2 1 | 21 | | -0.325214 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.042382 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021876 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.031648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021813
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176739 4.809318
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176717 4.808716
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.071220756258697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5767 %
Double Excitation Contribution (+/-): 0.2431 % / 1.1802 %
||T1||/||T2|| : 8.3223
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 | | 0.982737 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.023967 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051937 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024213 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023860
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.845955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1752413573 4.7685599025
2 0.1951097412 5.3092061319
3 0.7989126424 21.7395188637
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.072696470271580
@@ 8 2 -109.052828086320289
@@ 8 3 -108.449025185113257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5020 %
Double Excitation Contribution : 2.4980 %
||T1||/||T2|| : 6.2476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.693860 |
| 7 2 | 1 1 | 7 | | 0.693860 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008531 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008531 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008111 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008111 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011842 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009541 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011842 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009541 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013073 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022934 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012461 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009371 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019518 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018883 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007029 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009371 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014666 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014438 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013125 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013125 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014438 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013073 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019518 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018883 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007029 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009371 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022934 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012461 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009371 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014666 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006512 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006512 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006848 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013719 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023913 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010585 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007930 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008127 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023913 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008127 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007709 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007771 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007059 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010585 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011210 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011210 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006895 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006895 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006792 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008012 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006792 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008012 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007827 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008838 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006848 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013719 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010585 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010585 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007930 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023913 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008127 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023913 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008127 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007709 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007771 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007059 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006792 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006792 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011210 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006895 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011210 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006895 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008012 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008012 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007827 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008838 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013073 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014850 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009371 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006878 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017620 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008429 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009371 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006466 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018932 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011672 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009014 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014666 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007755 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010485 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009341 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007097 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013073 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008429 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009371 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006878 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014850 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009371 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011672 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009014 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014666 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007755 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010485 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009341 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007097 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018932 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017620 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.006322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9609 %
Double Excitation Contribution : 4.0391 %
||T1||/||T2|| : 4.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.689229 |
| 7 2 | 1 1 | 7 | | 0.689229 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056884 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065379 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056884 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5457 %
Double Excitation Contribution : 97.4543 %
||T1||/||T2|| : 0.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.039935 |
| 6 3 | 2 1 | 16 | | -0.090964 |
| 7 2 | 1 1 | 7 | | 0.039935 |
| 7 2 | 2 1 | 8 | | -0.090962 |
| 8 1 | 1 2 | 4 | | 0.070816 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.660150 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.660167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.031911
Printed all double excitations greater than 0.197438
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= 0.798913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177430 4.828123
2 0.197214 5.366455
3 0.803846 21.873774
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= 0.803846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177213 4.822217
2 0.197004 5.360757
3 0.803351 21.860280
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= 0.803351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177234 4.822792
2 0.197025 5.361312
3 0.803401 21.861644
Converged root to diff. -0.000050 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.444537169477059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4845 %
Double Excitation Contribution : 2.5155 %
||T1||/||T2|| : 6.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.693740 |
| 7 2 | 1 1 | 7 | | 0.693740 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008555 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008555 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008152 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008152 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011877 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009570 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011877 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009570 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013074 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023396 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012789 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019887 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019171 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007152 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014665 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014485 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013152 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013152 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014485 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013074 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019887 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019171 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007152 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023396 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012789 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014665 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006530 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006530 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006852 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013725 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023915 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010592 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007934 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008128 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023915 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008128 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007707 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007746 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007067 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010592 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011237 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011237 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006920 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006920 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006795 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008015 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006795 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008015 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007833 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008841 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006852 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013725 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010592 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010592 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007934 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023915 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008128 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023915 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008128 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007707 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007746 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007067 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006795 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006795 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011237 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006920 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011237 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006920 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008015 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008015 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007833 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008841 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013074 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015150 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006875 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017617 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006661 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008768 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006456 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018950 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011463 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008906 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014665 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007740 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010467 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009337 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013074 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006661 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008768 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006875 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015150 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011463 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008906 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014665 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007740 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010467 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009337 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018950 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017617 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.006344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9490 %
Double Excitation Contribution : 4.0510 %
||T1||/||T2|| : 4.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.689132 |
| 7 2 | 1 1 | 7 | | 0.689132 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056586 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065202 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056586 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6670 %
Double Excitation Contribution : 96.3330 %
||T1||/||T2|| : 0.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | -0.119358 |
| 7 2 | 2 1 | 8 | | -0.119345 |
| 8 1 | 1 2 | 4 | | 0.070216 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.652006 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.652103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.038299
Printed all double excitations greater than 0.196299
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= 0.197025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194656 5.296866
2 0.214151 5.827354
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= 0.214151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194334 5.288093
2 0.213825 5.818470
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= 0.213825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194340 5.288255
2 0.213831 5.818633
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.034106993029710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3359 %
Double Excitation Contribution : 2.6641 %
||T1||/||T2|| : 6.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.692690 |
| 7 2 | 1 1 | 7 | | 0.692690 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008807 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008807 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008511 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008511 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012220 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009862 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012220 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009862 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026975 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015338 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006674 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009232 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022712 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021393 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008132 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009232 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022712 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021393 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008132 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009232 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026975 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015338 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006674 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009232 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006728 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006728 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006878 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013757 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023878 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010615 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008133 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023878 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008133 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007644 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007117 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010615 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011419 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011419 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006817 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025019 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008029 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006817 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025019 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008029 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007877 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008869 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006878 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013757 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010615 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010615 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023878 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008133 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023878 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008133 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007644 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007117 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006817 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006817 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011419 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011419 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025019 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025019 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008029 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008029 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007877 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008869 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017506 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009232 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006844 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017468 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010756 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011451 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009232 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018971 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009627 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007927 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010284 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009275 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007132 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010756 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011451 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009232 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006844 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017506 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009232 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009627 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007927 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010284 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009275 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007132 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018971 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.006529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8604 %
Double Excitation Contribution : 4.1396 %
||T1||/||T2|| : 4.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.688307 |
| 7 2 | 1 1 | 7 | | 0.688307 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053682 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063298 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053682 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040692
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194702 5.298108
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194695 5.297931
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.053242423961876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3329 %
Double Excitation Contribution : 2.6671 %
||T1||/||T2|| : 6.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.692674 |
| 7 2 | 1 1 | 7 | | 0.692674 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008815 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008815 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008527 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008527 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012231 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009877 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012231 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009877 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027026 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015392 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006695 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009231 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022755 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021442 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008152 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009231 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022755 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021442 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008152 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009231 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027026 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015392 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006695 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009231 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006737 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006737 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006879 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013758 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023879 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010617 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007971 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008134 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023879 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008134 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007643 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007119 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010617 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011418 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011418 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006818 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025021 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008030 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006818 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025021 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008030 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007880 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008870 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006879 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013758 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010617 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010617 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007971 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023879 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008134 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023879 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008134 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007643 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007119 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006818 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006818 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011418 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011418 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025021 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025021 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008030 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008030 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007880 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008870 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.006540 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017548 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009231 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006847 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017459 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010812 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011498 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009231 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018962 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009605 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007916 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010281 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009274 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007133 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010812 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011498 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009231 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006847 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.006540 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017548 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009231 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009605 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007916 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010281 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009274 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007133 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018962 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.006533
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.750885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426366598 3.8813409518
2 0.1719366896 4.6786353201
3 0.6381136004 17.3639543510
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.105301167773547
@@ 8 2 -109.076001137970096
@@ 8 3 -108.609824227123624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3270 %
Double Excitation Contribution (+/-): 0.1071 % / 0.5659 %
||T1||/||T2|| : 12.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.698227 |
| 7 2 | 1 1 | 7 | | 0.698226 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004794 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004794 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004585 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004585 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006801 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005278 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006801 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005278 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006368 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005633 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013400 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008043 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003404 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003882 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007324 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007324 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003882 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006498 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013400 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004388 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008043 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003404 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006368 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005633 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003637 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003637 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003375 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006979 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012377 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003945 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004386 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003888 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004026 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003921 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003929 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004139 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003790 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003433 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005160 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003767 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005338 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005564 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005677 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003481 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004550 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016023 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004486 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004320 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003789 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003498 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012527 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003288 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005369 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003323 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004038 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004016 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003991 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004245 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003375 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006979 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004026 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005160 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003888 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003921 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003929 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012377 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004139 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003790 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003433 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003945 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004386 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005564 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003767 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005338 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003498 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003288 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005677 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003481 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004038 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004550 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016023 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004320 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003789 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005369 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003323 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012527 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004016 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004486 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003991 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004245 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005666 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003951 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004723 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003515 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005491 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003708 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004207 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009307 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004425 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004345 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007441 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003954 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004421 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005320 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004741 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003599 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005666 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006498 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003708 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004388 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004207 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003515 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003951 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004723 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004425 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004345 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007441 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003954 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004421 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005320 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004741 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003599 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009307 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8196 %
Double Excitation Contribution (+/-): 0.1276 % / 1.0528 %
||T1||/||T2|| : 9.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.698058 |
| 7 2 | 1 1 | 7 | | -0.698058 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029338 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033134 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029338 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8502 %
Double Excitation Contribution (+/-): 0.6466 % / 97.5032 %
||T1||/||T2|| : 0.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.050085 |
| 8 1 | 1 2 | 4 | | -0.119847 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682964 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.027204
Printed all double excitations greater than 0.198141
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= 0.638114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145584 3.961544
2 0.175227 4.768170
3 0.643151 17.501026
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= 0.643151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145468 3.958388
2 0.175101 4.764733
3 0.642935 17.495163
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= 0.642935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145473 3.958524
2 0.175106 4.764880
3 0.642944 17.495407
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.604993422216253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.1061 % / 0.5684 %
||T1||/||T2|| : 12.1343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.698106 |
| 7 2 | 1 1 | 7 | | 0.698106 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004821 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004821 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004616 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004616 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006831 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005306 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006831 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005306 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006605 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005822 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013574 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008200 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003469 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003902 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007322 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007322 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003902 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006351 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013574 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004328 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008200 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003469 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006605 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005822 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003656 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003656 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003379 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006982 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012360 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004374 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003889 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004018 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003919 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004134 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003768 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003439 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005154 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003788 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005354 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005598 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005689 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003492 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004346 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015958 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004476 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004186 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003754 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003503 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012508 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003289 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005364 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004036 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004017 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003998 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003379 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006982 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004018 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005154 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003889 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003919 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012360 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004134 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003768 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003439 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004374 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005598 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003788 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005354 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003503 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003289 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005689 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003492 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004036 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004346 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015958 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004186 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003754 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005364 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012508 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004017 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004476 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003998 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005663 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006719 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003663 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004912 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003510 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005476 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003984 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004394 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009279 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004282 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004267 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007433 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003939 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004405 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005301 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004725 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003601 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005663 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006719 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006351 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003984 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004328 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004394 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003510 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003663 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004912 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004282 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004267 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007433 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003939 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004405 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005301 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004725 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003601 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009279 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8251 %
Double Excitation Contribution (+/-): 0.1267 % / 1.0482 %
||T1||/||T2|| : 9.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697970 |
| 7 2 | 1 1 | 7 | | -0.697970 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028868 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032872 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028868 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8893 %
Double Excitation Contribution (+/-): 0.6423 % / 97.4685 %
||T1||/||T2|| : 0.1388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.050982 |
| 8 1 | 1 2 | 4 | | -0.120988 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682698 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.027490
Printed all double excitations greater than 0.198102
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= 0.175106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153713 4.182754
2 0.184512 5.020820
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= 0.184512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153594 4.179518
2 0.184367 5.016878
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= 0.184367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153596 4.179569
2 0.184369 5.016934
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.063568896829906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5738 %
||T1||/||T2|| : 12.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697764 |
| 7 2 | 1 1 | 7 | | 0.697764 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004909 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004909 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003329 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004689 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003329 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004689 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006914 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005378 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003318 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006914 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005378 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003318 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007193 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006287 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013983 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008572 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003627 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003944 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007293 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007293 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003944 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005915 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013983 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004159 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008572 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003627 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007193 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006287 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003714 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003714 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003389 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012295 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004326 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004184 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003985 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003953 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004108 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003700 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003840 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005398 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005681 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003515 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003769 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015743 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004438 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003793 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003643 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012436 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005340 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003338 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004027 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004014 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004006 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003389 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003985 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012295 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004184 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004108 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003700 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003953 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004326 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005681 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003840 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005398 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003515 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004027 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003769 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015743 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003793 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003643 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005340 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003338 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012436 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004014 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004438 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004006 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005644 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005386 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003496 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005407 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004687 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004862 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009164 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003857 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004027 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003888 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004345 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005233 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003604 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005644 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005915 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004687 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004159 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004862 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003496 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005386 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003857 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004027 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003888 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004345 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005233 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003604 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009164 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8452 %
Double Excitation Contribution (+/-): 0.1237 % / 1.0311 %
||T1||/||T2|| : 9.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697735 |
| 7 2 | 1 1 | 7 | | -0.697735 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027474 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032046 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027474 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021493
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153993 4.190361
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153988 4.190229
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.093949754844687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1031 % / 0.5739 %
||T1||/||T2|| : 12.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697754 |
| 7 2 | 1 1 | 7 | | 0.697754 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004913 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004913 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003332 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004692 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003332 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004692 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005381 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003319 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005381 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003319 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007210 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006300 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013995 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008582 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003632 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003943 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007291 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007291 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003943 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005898 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013995 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004156 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008582 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003632 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007210 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006300 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003716 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003716 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003388 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012294 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004325 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004183 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003984 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003931 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003952 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004107 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003698 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003841 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005401 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005684 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003516 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003750 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015737 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004437 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003781 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003640 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012435 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005339 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003339 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004026 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004013 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004005 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003388 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003984 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003931 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012294 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004183 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004107 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003698 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003952 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004325 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005684 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003841 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005401 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003516 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004026 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003750 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015737 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003781 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003640 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005339 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003339 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012435 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004013 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004437 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004005 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005642 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005399 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003497 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005402 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004708 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009157 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003840 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004019 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007398 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003885 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004341 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005230 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003603 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005642 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005898 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004708 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004156 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003497 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005399 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003840 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004019 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007398 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003885 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004341 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005230 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003603 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009157 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7627433407
Total MP2 energy: -109.2631254967
Total CC2 energy: -109.2890735675
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6339198 | 17.24983 | 139129.302 | 92.89 |
| ^1Ag | 2 | 0.7075160 | 19.25249 | 155281.805 | 88.36 |
| ^1Ag | 3 | 0.7618772 | 20.73173 | 167212.713 | 90.51 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6036550 | 16.42629 | 132486.966 | 97.51 |
| ^3Ag | 2 | 0.6635871 | 18.05712 | 145640.527 | 96.83 |
| ^3Ag | 3 | 0.7444570 | 20.25771 | 163389.425 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 |
| ^1B3u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 |
| ^1B3u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 |
| ^3B3u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 |
| ^3B3u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 |
| ^1B2u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 |
| ^1B2u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 |
| ^3B2u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 |
| ^3B2u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7618768 | 20.73172 | 167212.630 | 86.48 |
| ^1B1g | 2 | 0.7687278 | 20.91815 | 168716.240 | 87.77 |
| ^1B1g | 3 | 1.0473743 | 28.50050 | 229872.090 | 14.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7567266 | 20.59158 | 166082.281 | 96.89 |
| ^3B1g | 2 | 0.7683345 | 20.90745 | 168629.937 | 96.19 |
| ^3B1g | 3 | 1.0470320 | 28.49119 | 229796.951 | 37.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2762499 | 7.51714 | 60629.842 | 97.26 |
| ^1B1u | 2 | 0.4034897 | 10.97951 | 88555.752 | 96.61 |
| ^1B1u | 3 | 0.5861087 | 15.94883 | 128635.997 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1642205 | 4.46867 | 36042.227 | 99.39 |
| ^3B1u | 2 | 0.2087400 | 5.68010 | 45813.139 | 99.36 |
| ^3B1u | 3 | 0.4649778 | 12.65269 | 102050.830 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 |
| ^1B2g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 |
| ^1B2g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 |
| ^3B2g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 |
| ^3B2g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 |
| ^1B3g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 |
| ^1B3g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 |
| ^3B3g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 |
| ^3B3g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2493230 | 6.78442 | 54720.071 | 97.73 |
| ^1Au | 2 | 0.2762500 | 7.51714 | 60629.866 | 97.26 |
| ^1Au | 3 | 0.8918551 | 24.26861 | 195739.573 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2087395 | 5.68009 | 45813.028 | 99.36 |
| ^3Au | 2 | 0.2465651 | 6.70938 | 54114.778 | 99.16 |
| ^3Au | 3 | 0.8857568 | 24.10267 | 194401.140 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6551538166
2 ^1Ag -108.5815576008
3 ^1Ag -108.5271963819
1 ^3Ag -108.6854185283
2 ^3Ag -108.6254864928
3 ^3Ag -108.5446165652
1 ^1B3u -108.8222820676
2 ^1B3u -108.6268034826
3 ^1B3u -108.5402972006
1 ^3B3u -108.8993094029
2 ^3B3u -108.6512004761
3 ^3B3u -108.5508023960
1 ^1B2u -108.8222820676
2 ^1B2u -108.6268034826
3 ^1B2u -108.5402972006
1 ^3B2u -108.8993094029
2 ^3B2u -108.6512004761
3 ^3B2u -108.5508023960
1 ^1B1g -108.5271967601
2 ^1B1g -108.5203458069
3 ^1B1g -108.2416992513
1 ^3B1g -108.5323470074
2 ^3B1g -108.5207390321
3 ^3B1g -108.2420416076
1 ^1B1u -109.0128236762
2 ^1B1u -108.8855838687
3 ^1B1u -108.7029648323
1 ^3B1u -109.1248530969
2 ^3B1u -109.0803335475
3 ^3B1u -108.8240957695
1 ^1B2g -109.0458948623
2 ^1B2g -108.7462778221
3 ^1B2g -108.5223231428
1 ^3B2g -109.0830507682
2 ^3B2g -108.7940661189
3 ^3B2g -108.5371727149
1 ^1B3g -109.0458948623
2 ^1B3g -108.7462778221
3 ^1B3g -108.5223231428
1 ^3B3g -109.0830507682
2 ^3B3g -108.7940661189
3 ^3B3g -108.5371727149
1 ^1Au -109.0397505769
2 ^1Au -109.0128235691
3 ^1Au -108.3972184435
1 ^3Au -109.0803340520
2 ^3Au -109.0425084939
3 ^3Au -108.4033167906
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2890735675
Total CCSD energy: -109.2089046561
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3866142 | 10.52031 | 84852.000 | 1.09 |
| ^1Ag | 2 | 0.4479650 | 12.18975 | 98316.945 | 0.03 |
| ^1Ag | 3 | 0.5268623 | 14.33665 | 115632.904 | 3.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5787417 | 15.74836 | 127019.125 | 18.29 |
| ^3Ag | 2 | 0.6126700 | 16.67160 | 134465.529 | 98.27 |
| ^3Ag | 3 | 0.6529889 | 17.76873 | 143314.490 | 89.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 |
| ^1B3u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 |
| ^1B3u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 |
| ^3B3u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 |
| ^3B3u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 |
| ^1B2u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 |
| ^1B2u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 |
| ^3B2u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 |
| ^3B2u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5268623 | 14.33665 | 115632.905 | 1.67 |
| ^1B1g | 2 | 0.5306906 | 14.44083 | 116473.126 | 5.18 |
| ^1B1g | 3 | 0.5721061 | 15.56780 | 125562.772 | 7.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3848821 | 10.47317 | 84471.851 | 0.30 |
| ^3B1g | 2 | 0.4440828 | 12.08411 | 97464.912 | 1.18 |
| ^3B1g | 3 | 0.5480064 | 14.91201 | 120273.495 | 14.85 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2273249 | 6.18583 | 49892.051 | 95.67 |
| ^1B1u | 2 | 0.3857418 | 10.49657 | 84660.529 | 95.96 |
| ^1B1u | 3 | 0.6090383 | 16.57278 | 133668.462 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0988347 | 2.68943 | 21691.714 | 99.41 |
| ^3B1u | 2 | 0.1573967 | 4.28298 | 34544.590 | 99.33 |
| ^3B1u | 3 | 0.4433999 | 12.06552 | 97315.021 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 |
| ^1B2g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 |
| ^1B2g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 |
| ^3B2g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 |
| ^3B2g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 |
| ^1B3g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 |
| ^1B3g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 |
| ^3B3g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 |
| ^3B3g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2058836 | 5.60238 | 45186.233 | 97.03 |
| ^1Au | 2 | 0.2273250 | 6.18583 | 49892.063 | 95.67 |
| ^1Au | 3 | 0.8459553 | 23.01961 | 185665.727 | 82.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1573964 | 4.28297 | 34544.524 | 99.33 |
| ^3Au | 2 | 0.1944322 | 5.29077 | 42672.936 | 98.92 |
| ^3Au | 3 | 0.7508853 | 20.43263 | 164800.280 | 3.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8222904926
2 ^1Ag -108.7609396913
3 ^1Ag -108.6820423723
1 ^3Ag -108.6301629327
2 ^3Ag -108.5962346210
3 ^3Ag -108.5559157888
1 ^1B3u -108.7866022673
2 ^1B3u -108.6612712614
3 ^1B3u -108.6270707945
1 ^3B3u -108.8317240806
2 ^3B3u -108.7629162718
3 ^3B3u -108.7016835552
1 ^1B2u -108.7866022673
2 ^1B2u -108.6612712614
3 ^1B2u -108.6270707945
1 ^3B2u -108.8317240806
2 ^3B2u -108.7629162718
3 ^3B2u -108.7016835552
1 ^1B1g -108.6820423714
2 ^1B1g -108.6782140416
3 ^1B1g -108.6367985654
1 ^3B1g -108.8240225801
2 ^3B1g -108.7648218387
3 ^3B1g -108.6608982869
1 ^1B1u -108.9815797450
2 ^1B1u -108.8231628977
3 ^1B1u -108.5998663254
1 ^3B1u -109.1100699347
2 ^3B1u -109.0515079229
3 ^3B1u -108.7655047922
1 ^1B2g -108.9841077867
2 ^1B2g -108.7134601287
3 ^1B2g -108.5374304693
1 ^3B2g -109.0280978896
2 ^3B2g -108.7622026576
3 ^3B2g -108.5406555278
1 ^1B3g -108.9841077867
2 ^1B3g -108.7134601287
3 ^1B3g -108.5374304693
1 ^3B3g -109.0280978896
2 ^3B3g -108.7622026576
3 ^3B3g -108.5406555278
1 ^1Au -109.0030210276
2 ^1Au -108.9815796904
3 ^1Au -108.3629493515
1 ^3Au -109.0515082228
2 ^3Au -109.0144724538
3 ^3Au -108.4580193254
Total SCF energy: -108.7627433407
Total RSTAR energy: -109.2089046561
Total CC3 energy: -109.2479378276
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3141370 | 8.54810 | 68945.100 | 0.76 |
| ^1Ag | 2 | 0.3820955 | 10.39735 | 83860.274 | 0.03 |
| ^1Ag | 3 | 0.4426960 | 12.04637 | 97160.535 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3162425 | 8.60540 | 69407.216 | 0.25 |
| ^3Ag | 2 | 0.4855700 | 13.21303 | 106570.292 | 3.81 |
| ^3Ag | 3 | 0.6009154 | 16.35174 | 131885.681 | 92.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 |
| ^1B3u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 |
| ^1B3u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 |
| ^3B3u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 |
| ^3B3u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 |
| ^1B2u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 |
| ^1B2u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 |
| ^3B2u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 |
| ^3B2u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3820956 | 10.39735 | 83860.291 | 0.02 |
| ^1B1g | 2 | 0.4426925 | 12.04628 | 97159.767 | 0.08 |
| ^1B1g | 3 | 0.4585086 | 12.47665 | 100631.006 | 2.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3162413 | 8.60536 | 69406.931 | 0.24 |
| ^3B1g | 2 | 0.3679256 | 10.01177 | 80750.338 | 0.75 |
| ^3B1g | 3 | 0.4575284 | 12.44998 | 100415.878 | 1.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2138318 | 5.81866 | 46930.664 | 95.86 |
| ^1B1u | 2 | 0.3283961 | 8.93611 | 72074.623 | 96.31 |
| ^1B1u | 3 | 0.5669614 | 15.42780 | 124433.646 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1030058 | 2.80293 | 22607.165 | 99.36 |
| ^3B1u | 2 | 0.1539889 | 4.19025 | 33796.666 | 99.32 |
| ^3B1u | 3 | 0.4369489 | 11.88998 | 95899.196 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 |
| ^1B2g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 |
| ^1B2g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 |
| ^3B2g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 |
| ^3B2g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 |
| ^1B3g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 |
| ^1B3g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 |
| ^3B3g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 |
| ^3B3g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1946954 | 5.29793 | 42730.702 | 97.33 |
| ^1Au | 2 | 0.2138308 | 5.81863 | 46930.443 | 95.86 |
| ^1Au | 3 | 0.8034007 | 21.86164 | 176326.062 | 3.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1539881 | 4.19023 | 33796.475 | 99.32 |
| ^3Au | 2 | 0.1843689 | 5.01693 | 40464.303 | 98.85 |
| ^3Au | 3 | 0.6429444 | 17.49541 | 141109.985 | 1.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9338008355
2 ^1Ag -108.8658423007
3 ^1Ag -108.8052418539
1 ^3Ag -108.9316952817
2 ^3Ag -108.7623678453
3 ^3Ag -108.6470224440
1 ^1B3u -108.8855013840
2 ^1B3u -108.7753613580
3 ^1B3u -108.7413078707
1 ^3B3u -108.8981381820
2 ^3B3u -108.8873301462
3 ^3B3u -108.8301155996
1 ^1B2u -108.8855013840
2 ^1B2u -108.7753613580
3 ^1B2u -108.7413078707
1 ^3B2u -108.8981381820
2 ^3B2u -108.8873301462
3 ^3B2u -108.8301155996
1 ^1B1g -108.8658422219
2 ^1B1g -108.8052453514
3 ^1B1g -108.7894292239
1 ^3B1g -108.9316965771
2 ^3B1g -108.8800122139
3 ^3B1g -108.7904094192
1 ^1B1u -109.0341059848
2 ^1B1u -108.9195416792
3 ^1B1u -108.6809764125
1 ^3B1u -109.1449320035
2 ^3B1u -109.0939488832
3 ^3B1u -108.8109889377
1 ^1B2g -109.0292365839
2 ^1B2g -108.7698146566
3 ^1B2g -108.6441946861
1 ^3B2g -109.0712207563
2 ^3B2g -108.8129786244
3 ^3B2g -108.6687328885
1 ^1B3g -109.0292365839
2 ^1B3g -108.7698146566
3 ^1B3g -108.6441946861
1 ^3B3g -109.0712207563
2 ^3B3g -108.8129786244
3 ^3B3g -108.6687328885
1 ^1Au -109.0532424240
2 ^1Au -109.0341069930
3 ^1Au -108.4445371695
1 ^3Au -109.0939497548
2 ^3Au -109.0635688968
3 ^3Au -108.6049934222
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8892.654 1919.066
Date and time (Linux) : Wed Oct 9 10:03:42 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 28 minutes 13 seconds
Total wall time used in DALTON: 31 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 10:03:42 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink