loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

20048 lines
994 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 09:22:23 2019
Host name : nazare089.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 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:22:23 2019
Host name : nazare089.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 -108.436312215 3.64D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000365
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.902772618 8.07D-01 -4.66D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.980737
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.925536188 1.40D-01 -2.28D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990228
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.926995761 3.00D-02 -1.46D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989633
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.927077821 3.66D-03 -8.21D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989843
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.927079197 3.29D-04 -1.38D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989833
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.927079205 4.57D-05 -8.48D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989837
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.927079205 6.48D-06 -2.61D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989837
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.927079205 5.16D-07 -4.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.927079205452 5.16D-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 -15.62928065 -1.57662675 -0.64528917 0.41517525 0.52247787
1.04421376 1.55334700 2.01700534 3.14281390 3.89601496
4.47114744 4.81382712 5.78382935 7.98723836 9.26882046
11.77500984
2 B3u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
4.17043081 5.40744915 5.68969708
3 B2u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
4.17043081 5.40744915 5.68969708
4 B1g 1.04421376 3.89601496 4.81382712
5 B1u -15.61959342 -0.72825195 0.42849253 0.76210076 1.33354696
1.56932547 1.94756331 2.66808126 4.63320264 4.90676743
5.38076348 5.69074262 6.38158277 11.76769183 12.07251276
34.37479219
6 B2g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
4.65305313 6.48341556 7.57928310
7 B3g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
4.65305313 6.48341556 7.57928310
8 Au 1.56932547 4.90676743 5.69074262
E(LUMO) : 0.23580538 au (symmetry 6)
- E(HOMO) : -0.64528917 au (symmetry 1)
------------------------------------------
gap : 0.88109455 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.927079205452
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.149301427674
@ Final gradient norm: 0.000000515601
Date and time (Linux) : Wed Oct 9 09:22:23 2019
Host name : nazare089.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 0.7033 -0.0398 0.0160 0.0450 -0.0543 -0.0000 -0.1856
2 N :s -0.0084 0.6034 0.2623 -0.1332 -0.1779 -0.0000 -1.1006
3 N :s 0.0052 -0.0097 -0.0170 -0.5461 -0.1045 -0.0000 0.8841
4 N :s -0.0001 -0.1455 0.2112 2.1192 -0.0716 0.0000 -1.2952
5 N :pz -0.0064 -0.4481 0.7335 -0.1467 0.1370 0.0000 0.2911
6 N :pz 0.0037 0.1238 -0.1004 -0.1126 0.7139 -0.0000 -0.8760
7 N :pz 0.0024 0.1324 -0.1081 -0.1407 -1.5442 -0.0000 1.0443
8 N :dxx 0.0004 -0.0053 0.0041 -0.0588 0.0064 -0.0020 0.1037
9 N :dyy 0.0004 -0.0053 0.0041 -0.0588 0.0064 0.0020 0.1037
10 N :dzz 0.0011 0.0158 -0.0137 -0.0684 -0.0332 -0.0000 0.1084
11 N :dxx 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 0.2926 0.8235
12 N :dyy 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 -0.2926 0.8235
13 N :dzz 0.0011 0.0001 -0.0116 -0.4556 0.0679 0.0000 0.0551
14 N :fxxz -0.0000 -0.0022 0.0006 0.0033 -0.0452 -0.0009 0.0284
15 N :fyyz -0.0000 -0.0022 0.0006 0.0033 -0.0452 0.0009 0.0284
16 N :fzzz -0.0000 -0.0060 0.0035 0.0089 -0.0691 0.0000 0.0895
Orbital 8 9 10 11 12 13
1 N :s 0.5437 -0.2627 -0.0000 0.3383 0.0000 -0.7629
2 N :s 2.4741 -1.1133 -0.0000 1.2148 0.0000 -2.3676
3 N :s -0.2989 -0.2672 0.0000 -0.9971 0.0000 1.2051
4 N :s 0.1126 0.8674 0.0000 0.1216 -0.0000 0.0840
5 N :pz 1.1168 2.0048 0.0000 0.1721 -0.0000 -0.2668
6 N :pz -1.8922 -3.6424 -0.0000 1.2467 0.0000 4.2990
7 N :pz 0.4715 -0.6625 0.0000 -0.7981 0.0000 -0.2550
8 N :dxx -0.0661 -0.0020 -0.1397 0.0834 0.3853 0.1017
9 N :dyy -0.0661 -0.0020 0.1397 0.0834 -0.3853 0.1017
10 N :dzz -0.0470 -0.0357 0.0000 -0.5255 0.0000 0.3288
11 N :dxx -0.2854 -0.2573 0.1181 -0.4633 -0.1503 0.4580
12 N :dyy -0.2854 -0.2573 -0.1181 -0.4633 0.1503 0.4580
13 N :dzz -0.9747 0.5463 0.0000 0.3012 0.0000 0.0824
14 N :fxxz 0.1105 0.1575 0.2716 -0.1263 0.1352 -0.6315
15 N :fyyz 0.1105 0.1575 -0.2716 -0.1263 -0.1352 -0.6315
16 N :fzzz 0.1869 0.3578 0.0000 -0.3235 -0.0000 -0.6534
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
2 N :px -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
3 N :px -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
4 N :dxz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
5 N :dxz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
6 N :fxxx -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
7 N :fxyy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
8 N :fxzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
Orbital 8
1 N :px 1.0915
2 N :px -2.2022
3 N :px -0.2039
4 N :dxz -0.4920
5 N :dxz 0.4006
6 N :fxxx 0.3997
7 N :fxyy 0.3997
8 N :fxzz -0.2164
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
2 N :py -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
3 N :py -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
4 N :dyz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
5 N :dyz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
6 N :fxxy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
7 N :fyyy -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
8 N :fyzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
Orbital 8
1 N :py 1.0915
2 N :py -2.2022
3 N :py -0.2039
4 N :dyz -0.4920
5 N :dyz 0.4006
6 N :fxxy 0.3997
7 N :fyyy 0.3997
8 N :fyzz -0.2164
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0041 -0.2793 0.7706
2 N :dxy 0.5852 0.2362 -0.3006
3 N :fxyz -0.0018 0.5431 0.2704
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7053 0.0002 -0.0388 -0.0515 0.0664 0.0000 -0.1592
2 N :s -0.0056 0.6120 -0.4134 -0.0503 -0.2118 0.0000 -1.0601
3 N :s 0.0045 0.0023 -0.1509 0.8889 -0.0562 -0.0000 1.7098
4 N :s -0.0037 0.0359 -7.4316 -20.6689 9.7842 0.0000 -10.7133
5 N :pz -0.0054 0.3595 -0.0443 0.1700 0.4309 0.0000 -0.7399
6 N :pz 0.0027 -0.0206 0.0652 1.1348 -0.3733 -0.0000 -0.1410
7 N :pz 0.0023 -0.0174 3.7999 6.3873 -3.7685 -0.0000 2.6924
8 N :dxx 0.0003 0.0021 -0.0225 0.0928 -0.0202 0.0124 0.1887
9 N :dyy 0.0003 0.0021 -0.0225 0.0928 -0.0202 -0.0124 0.1887
10 N :dzz 0.0014 -0.0014 -0.0063 0.0523 0.0318 0.0000 0.1424
11 N :dxx 0.0014 0.0062 -0.0361 0.8355 -0.3512 -0.4999 1.3813
12 N :dyy 0.0014 0.0062 -0.0361 0.8355 -0.3512 0.4999 1.3813
13 N :dzz 0.0019 -0.0018 -0.2351 0.4487 0.4470 -0.0000 1.4321
14 N :fxxz 0.0000 0.0012 0.0166 -0.0363 -0.0149 0.0135 -0.0385
15 N :fyyz 0.0000 0.0012 0.0166 -0.0363 -0.0149 -0.0135 -0.0385
16 N :fzzz -0.0004 0.0013 0.0228 0.0020 -0.0425 0.0000 -0.0276
Orbital 8 9 10 11 12
1 N :s 0.3354 -0.1901 -0.0000 -0.0598 -0.0000
2 N :s 1.8506 -0.2280 -0.0000 -0.2402 -0.0000
3 N :s -0.1591 2.6153 0.0000 0.4446 -0.0000
4 N :s 8.5452 -2.0878 -0.0000 2.7220 -0.0000
5 N :pz -1.6594 1.1926 0.0000 -0.9912 -0.0000
6 N :pz 0.5004 -3.5040 0.0000 -0.1391 0.0000
7 N :pz -2.5595 -0.5462 0.0000 -0.5254 0.0000
8 N :dxx 0.0161 0.3233 -0.3759 0.1112 -0.2063
9 N :dyy 0.0161 0.3233 0.3759 0.1112 0.2063
10 N :dzz -0.1298 0.3462 -0.0000 0.0274 -0.0000
11 N :dxx -0.6720 0.8356 0.3527 -0.2347 -0.1311
12 N :dyy -0.6720 0.8356 -0.3527 -0.2347 0.1311
13 N :dzz 0.2606 1.8297 0.0000 0.2195 -0.0000
14 N :fxxz -0.1204 -0.0550 -0.2152 0.4375 0.5102
15 N :fyyz -0.1204 -0.0550 0.2152 0.4375 -0.5102
16 N :fzzz -0.0612 -0.2209 0.0000 -0.1639 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
2 N :px -0.1264 -0.7377 0.8081 5.9701 0.0000 1.0107 9.5490
3 N :px 0.7801 1.9171 1.0955 0.6557 0.0000 0.9380 0.2530
4 N :dxz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
5 N :dxz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
6 N :fxxx 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
7 N :fxyy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
8 N :fxzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
Orbital 8
1 N :px 0.3032
2 N :px 0.6904
3 N :px 0.3271
4 N :dxz -1.2265
5 N :dxz -1.2347
8 N :fxzz 0.9665
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
2 N :py -0.1264 -0.7377 0.8081 5.9701 -0.0000 1.0107 9.5490
3 N :py 0.7801 1.9171 1.0955 0.6557 -0.0000 0.9380 0.2530
4 N :dyz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
5 N :dyz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
6 N :fxxy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
7 N :fyyy 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
8 N :fyzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
Orbital 8
1 N :py 0.3032
2 N :py 0.6904
3 N :py 0.3271
4 N :dyz -1.2265
5 N :dyz -1.2347
8 N :fyzz 0.9665
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0248 -0.7518 0.4125
2 N :dxy 0.9999 0.7054 0.2622
3 N :fxyz -0.0270 -0.4304 -1.0204
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:22:23 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -15.6293
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6196
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 : -109.2689910504587374
Iter. 1: Coupled cluster CC2 energy : -109.2688855510779575
Iter. 2: Coupled cluster CC2 energy : -109.2720527592061899
Iter. 3: Coupled cluster CC2 energy : -109.2724471444198144
Iter. 4: Coupled cluster CC2 energy : -109.2723978445512785
Iter. 5: Coupled cluster CC2 energy : -109.2723970271725165
Iter. 6: Coupled cluster CC2 energy : -109.2723983227993756
Iter. 7: Coupled cluster CC2 energy : -109.2723982956025992
Iter. 8: Coupled cluster CC2 energy : -109.2723982552622601
Iter. 9: Coupled cluster CC2 energy : -109.2723982564818641
CC2 energy converged to within 0.10D-07 is -109.272398256482
Final 2-norm of the CC vector function: 2.79899017D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total MP2 energy: -109.2689910505
Total CC2 energy: -109.2723982565
+--------------------------------------------+
! 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. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6980721192 18.9955086411
2 0.7869193948 21.4131659943
3 0.8166298403 22.2216283426
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.574326137307651
@@ 1 2 -108.485478861678104
@@ 1 3 -108.455768416147876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3054 %
Double Excitation Contribution : 4.6946 %
||T1||/||T2|| : 4.5057
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 | | 0.962486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044266 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087664 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.044508 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087664 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.044508 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.045867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9068 %
Double Excitation Contribution : 3.0932 %
||T1||/||T2|| : 5.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.669706 |
| 2 2 | 1 1 | 27 | | 0.299224 |
| 3 3 | 1 1 | 34 | | 0.299224 |
| 5 5 | 1 1 | 41 | | -0.571272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.036855 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.051049 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.039977 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.039977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2718 %
Double Excitation Contribution : 6.7282 %
||T1||/||T2|| : 3.7233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.627345 |
| 5 5 | 1 1 | 41 | | 0.729868 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.100102 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.100102 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.082107 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.082107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051877
--------------------------
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. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6430719596 17.4988781679
2 0.7368194787 20.0498779281
3 0.8076031458 21.9759994883
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.629326296862118
@@ 1 2 -108.535578777789482
@@ 1 3 -108.464795110725674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8000 %
Double Excitation Contribution (+/-): 0.4031 % / 0.7969 %
||T1||/||T2|| : 9.0737
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 | | 0.951127 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.026871 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.026871 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.037498 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.037498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0249 %
Double Excitation Contribution (+/-): 0.2767 % / 0.6984 %
||T1||/||T2|| : 10.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.710832 |
| 5 5 | 1 1 | 41 | | -0.656090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 1 | 17 2 | (-) 138 | -0.004008 |
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.016726 |
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.006397 |
| 2 1 2 1 | 1 2 1 1 | 27 2 | (+) 353 | 0.004452 |
| 2 1 2 1 | 1 2 1 1 | 27 2 | (-) 353 | 0.004012 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.005899 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.012714 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.012876 |
| 2 1 2 1 | 3 2 1 2 | 29 15 | (+) 421 | -0.004414 |
| 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005218 |
| 3 1 3 1 | 1 2 1 1 | 34 2 | (+) 563 | 0.004452 |
| 3 1 3 1 | 1 2 1 1 | 34 2 | (-) 563 | 0.004012 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.005899 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.012714 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.012876 |
| 3 1 3 1 | 3 2 1 2 | 36 15 | (+) 645 | -0.004414 |
| 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005218 |
| 5 1 5 1 | 1 2 1 1 | 41 2 | (+) 822 | 0.005400 |
| 5 1 5 1 | 3 2 1 1 | 43 2 | (+) 905 | 0.005577 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.015897 |
| 5 1 5 1 | 3 1 1 2 | 43 14 | (+) 917 | -0.004140 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.010796 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.009958 |
| 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.007809 |
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.005870 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011113 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.010662 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011113 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.010662 |
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.008161 |
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007074 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.005013 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.004603 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.012219 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.007356 |
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.010005 |
| 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.009572 |
| 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.009051 |
| 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.004387 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.005013 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.004603 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.012219 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.007356 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.010005 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.009572 |
| 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.009051 |
| 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.004387 |
| 5 5 1 1 | 3 1 2 1 | 17 1 | (+) 3380 | -0.006423 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.008100 |
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007285 |
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005782 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | -0.004630 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.008548 |
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.005396 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.011447 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.019379 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.008786 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.011997 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | -0.004630 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.008548 |
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.005396 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.011447 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.019379 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.008786 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.011997 |
| 1 5 5 1 | 1 1 1 1 | 45 1 | (-) 4234 | 0.005235 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013915 |
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.004650 |
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005284 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.005223 |
| 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.007754 |
| 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.006328 |
| 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007376 |
| 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.005437 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016277 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.018155 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.007385 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.011560 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016277 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.018155 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.007385 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.011560 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012271 |
| 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.004512 |
| 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.004707 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.009067 |
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.004210 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.009067 |
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.004210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2467 %
Double Excitation Contribution (+/-): 0.6018 % / 1.1516 %
||T1||/||T2|| : 7.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.544545 |
| 2 2 | 1 1 | 27 | | 0.474301 |
| 3 3 | 1 1 | 34 | | 0.474301 |
| 5 5 | 1 1 | 41 | | 0.452651 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.026858 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.026858 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.028284 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.038508 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.028284 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.038508 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030379 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5626301056 15.3099439723
2 0.7516027245 20.4521505095
3 0.7767298444 21.1358942246
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.709768150855467
@@ 2 2 -108.520795531986622
@@ 2 3 -108.495668412032785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7666 %
Double Excitation Contribution : 5.2334 %
||T1||/||T2|| : 4.2554
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 | | 0.956770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.119429 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048990 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.094126 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046065 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.047022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7421 %
Double Excitation Contribution : 4.2579 %
||T1||/||T2|| : 4.7419
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 | | 0.961602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078601 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.080019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9833 %
Double Excitation Contribution : 3.0167 %
||T1||/||T2|| : 5.6699
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 | | 0.971009 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070670 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034738
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4630417642 12.6000073521
2 0.7270115736 19.7829912555
3 0.7678706298 20.8948227318
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.809356492238933
@@ 2 2 -108.545386682839791
@@ 2 3 -108.504527626653513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8645 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8425 %
||T1||/||T2|| : 9.3311
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 | | 0.967934 |
| 6 5 | 2 1 | 32 | | -0.211943 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030281 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030294 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042174 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.3780 % / 0.7879 %
||T1||/||T2|| : 9.2072
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 | | 0.527834 |
| 2 1 | 1 2 | 8 | | 0.832793 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.031020 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.023365 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034491 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2885 % / 0.8124 %
||T1||/||T2|| : 9.4781
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 | | 0.831551 |
| 2 1 | 1 2 | 8 | | -0.530805 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021952 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.021905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5626301056 15.3099439723
2 0.7516027245 20.4521505095
3 0.7767298444 21.1358942246
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.709768150855467
@@ 3 2 -108.520795531986607
@@ 3 3 -108.495668412032771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7666 %
Double Excitation Contribution : 5.2334 %
||T1||/||T2|| : 4.2554
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 | | 0.956770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.094126 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046065 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.119429 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048990 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.047022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7421 %
Double Excitation Contribution : 4.2579 %
||T1||/||T2|| : 4.7419
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 | | 0.961602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.058667 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.044009 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.080019 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9833 %
Double Excitation Contribution : 3.0167 %
||T1||/||T2|| : 5.6699
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 | | 0.971009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070670 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034738
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4630417642 12.6000073521
2 0.7270115736 19.7829912555
3 0.7678706298 20.8948227318
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.809356492238933
@@ 3 2 -108.545386682839776
@@ 3 3 -108.504527626653513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8645 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8425 %
||T1||/||T2|| : 9.3311
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 | | 0.967934 |
| 7 5 | 2 1 | 32 | | -0.211943 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042174 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030281 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023441 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.3780 % / 0.7879 %
||T1||/||T2|| : 9.2072
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 | | 0.527834 |
| 3 1 | 1 2 | 8 | | 0.832793 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.031020 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.023365 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033468 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2885 % / 0.8124 %
||T1||/||T2|| : 9.4781
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 | | 0.831551 |
| 3 1 | 1 2 | 8 | | -0.530805 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021952 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.021905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8457273939 23.0134130515
2 0.8498620228 23.1259220271
3 1.2133325678 33.0164586771
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.426670862612681
@@ 4 2 -108.422536233711128
@@ 4 3 -108.059065688673371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution : 2.7529 %
||T1||/||T2|| : 5.9435
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 | | 0.696353 |
| 3 2 | 1 1 | 7 | | 0.696353 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.039858 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037559 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.037559 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4109 %
Double Excitation Contribution : 2.5891 %
||T1||/||T2|| : 6.1338
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 | | -0.696948 |
| 3 2 | 1 1 | 7 | | 0.696948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.034903 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.034903 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.034903 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.034903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6648 %
Double Excitation Contribution : 4.3352 %
||T1||/||T2|| : 4.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.977104 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.070749 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.076528 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.076528 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.041763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195617
Printed all double excitations greater than 0.041642
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8317879605 22.6341017745
2 0.8508781098 23.1535711622
3 1.2016749718 32.6992393542
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.440610295977706
@@ 4 2 -108.421520146659859
@@ 4 3 -108.070723284644188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2512 %
Double Excitation Contribution (+/-): 0.1775 % / 0.5714 %
||T1||/||T2|| : 11.5125
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 | | 0.703098 |
| 3 2 | 1 1 | 7 | | 0.703098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003699 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.003484 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003699 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.003484 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006731 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004806 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005186 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007813 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.003707 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004259 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005072 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009194 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.004748 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009196 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.003494 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005186 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007813 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004259 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.003707 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004806 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006731 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005019 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007959 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010025 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007959 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005019 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008111 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011335 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005072 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009194 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009196 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004748 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.003494 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008111 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011335 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004473 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004023 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005103 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003593 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004225 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005871 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016008 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004408 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004522 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003980 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004039 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014855 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.005400 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.010061 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009545 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011119 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004671 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005423 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007549 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004822 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007996 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.011202 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004719 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005625 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004553 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003797 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.005400 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.010061 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009545 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011119 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003980 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004039 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004473 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004023 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004671 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005423 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007996 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.011202 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004719 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005625 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004553 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003797 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004408 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004522 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005103 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003593 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004225 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005871 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014855 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004822 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016008 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007549 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003644 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004145 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008797 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003644 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003564 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003958 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004145 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008797 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003958 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003564 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004199 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004199 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008589 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.003827 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010796 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005182 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.003800 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013472 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006162 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.003678 |
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | -0.003740 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004030 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.003827 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.003800 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008589 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013472 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006162 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.003678 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010796 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005182 |
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003740 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1628 %
Double Excitation Contribution (+/-): 0.1833 % / 0.6538 %
||T1||/||T2|| : 10.8834
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 | | -0.703203 |
| 3 2 | 1 1 | 7 | | 0.703203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018789 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.3441 % / 0.8673 %
||T1||/||T2|| : 9.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990504 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.027542 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.027542 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.037696 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.037696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
*******************************************************************************
--------------------------
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 0.5204587201 14.1624021991
2 0.6700006000 18.2316437463
3 0.7193426158 19.5743082963
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.751939536343428
@@ 5 2 -108.602397656525909
@@ 5 3 -108.553055640712600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8996 %
Double Excitation Contribution : 2.1004 %
||T1||/||T2|| : 6.8272
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 | | -0.685995 |
| 7 3 | 1 1 | 37 | | 0.685995 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.029590 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029590 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.034395 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.034395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0324 %
Double Excitation Contribution : 2.9676 %
||T1||/||T2|| : 5.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.470279 |
| 5 1 | 1 2 | 15 | | 0.282805 |
| 6 2 | 1 1 | 29 | | 0.569420 |
| 7 3 | 1 1 | 37 | | 0.569420 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9200 %
Double Excitation Contribution : 5.0800 %
||T1||/||T2|| : 4.3226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.252473 |
| 5 1 | 1 2 | 15 | | 0.907582 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057628 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055292 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084807 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045078
*******************************************************************************
--------------------------
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 0.4265134996 11.6060227094
2 0.4671974922 12.7130904620
3 0.6755841587 18.3835801098
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.845884756843731
@@ 5 2 -108.805200764287079
@@ 5 3 -108.596814097734864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5344 %
Double Excitation Contribution (+/-): 0.1438 % / 0.3218 %
||T1||/||T2|| : 14.6209
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 | | 0.676408 |
| 7 3 | 1 1 | 37 | | 0.676408 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.002789 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003463 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003463 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.002789 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003310 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004036 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009572 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003692 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004021 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003290 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003438 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005240 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003007 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003737 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003317 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.002731 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005632 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003206 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004192 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003857 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004908 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003227 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011737 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002741 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003584 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003007 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003737 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003317 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003857 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004908 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003227 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002731 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005632 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003206 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004192 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002741 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003400 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002810 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009572 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009253 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003692 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004021 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007445 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003792 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003438 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004259 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003571 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011737 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003310 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004036 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003584 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005240 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003290 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003455 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004148 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003455 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004148 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003895 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002848 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003037 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003384 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002845 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006053 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006053 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008434 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.002883 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002740 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008434 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.002883 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002740 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004489 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003513 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003159 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.002951 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004660 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003367 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008156 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003891 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004535 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002732 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004562 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006631 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008156 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007473 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002782 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003367 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003941 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003155 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003895 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002848 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003037 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003384 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002845 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008434 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002883 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006053 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002740 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008434 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002883 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002740 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004489 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003513 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003159 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006053 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008156 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003367 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004660 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007473 |
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002782 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003367 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003891 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004535 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.002732 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004562 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006631 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008156 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002951 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003941 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003155 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003737 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003737 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009253 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007445 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003792 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004259 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003571 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003400 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.002729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5096 %
Double Excitation Contribution (+/-): 0.1221 % / 0.3682 %
||T1||/||T2|| : 14.2455
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 | | -0.683001 |
| 7 3 | 1 1 | 37 | | 0.683001 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003686 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003686 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003349 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004120 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003004 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011141 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004105 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003779 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004043 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008930 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004356 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004719 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004848 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003101 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002869 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003954 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003159 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003912 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003348 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003479 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005079 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003623 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004224 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004188 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005594 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003378 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012102 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.002897 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003755 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002838 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003403 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003159 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003912 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003348 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004188 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005594 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003378 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003479 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005079 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003623 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004224 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002897 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003954 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002838 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003403 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008690 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003004 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004942 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011141 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004441 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008930 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003951 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004356 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004719 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004105 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003349 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004120 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003755 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004848 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003779 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004043 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003101 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002869 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004002 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004002 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003980 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002894 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003115 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003421 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002902 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005814 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008453 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.002967 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004859 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.002808 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002821 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004649 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003653 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003237 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.002904 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004777 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003521 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003305 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005128 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007805 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003872 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005357 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003013 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004624 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007089 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002897 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003641 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003850 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003200 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003980 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002894 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003115 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003421 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002902 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004859 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.002808 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005814 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008453 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.002967 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002821 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003237 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003641 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004777 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003208 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005128 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003521 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003305 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003872 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005357 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004624 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007089 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002897 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007805 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003013 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.002904 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003850 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003200 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004281 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004363 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002806 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003315 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003650 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003765 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004430 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004281 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004363 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002806 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003315 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008690 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004942 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004441 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003650 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003765 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0115 %
Double Excitation Contribution (+/-): 0.3013 % / 0.6872 %
||T1||/||T2|| : 10.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.337594 |
| 1 5 | 2 1 | 46 | | -0.217974 |
| 5 1 | 1 2 | 15 | | 0.894563 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031826 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385470735 11.9334729118
2 0.8293837258 22.5686792204
3 0.8334489291 22.6792990293
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.833851182957872
@@ 6 2 -108.443014530675825
@@ 6 3 -108.438949327374317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9080 %
Double Excitation Contribution : 4.0920 %
||T1||/||T2|| : 4.8413
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 | | 0.959593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.099858 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078383 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.043474 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.042924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2012 %
Double Excitation Contribution : 4.7988 %
||T1||/||T2|| : 4.4540
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 | | 0.968214 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.089035 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.088479 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.043972 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.060290 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.046311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution : 3.4307 %
||T1||/||T2|| : 5.3056
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 | | 0.976268 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.038202 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.040900 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060490 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054190 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.060812 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.058157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3854426743 10.4884287015
2 0.8082141828 21.9926266514
3 0.8327406985 22.6600270933
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.886955582173627
@@ 6 2 -108.464184073706917
@@ 6 3 -108.439657558012499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.2839 % / 0.7154 %
||T1||/||T2|| : 9.9534
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 | | 0.970005 |
| 6 1 | 2 2 | 10 | | -0.211066 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026764 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.037681 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.020574 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8381 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8216 %
||T1||/||T2|| : 9.2233
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 | | 0.719121 |
| 5 2 | 1 1 | 17 | | 0.645942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030208 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.026947 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6619 %
Double Excitation Contribution (+/-): 0.3612 % / 0.9769 %
||T1||/||T2|| : 8.5869
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 | | -0.646782 |
| 5 2 | 1 1 | 17 | | 0.746791 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.029923 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.027954 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.026736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023135
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385470735 11.9334729118
2 0.8293837258 22.5686792204
3 0.8334489291 22.6792990293
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.833851182957872
@@ 7 2 -108.443014530675811
@@ 7 3 -108.438949327374317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9080 %
Double Excitation Contribution : 4.0920 %
||T1||/||T2|| : 4.8413
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 | | 0.959593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.042874 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078383 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.043474 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.099858 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.042924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2012 %
Double Excitation Contribution : 4.7988 %
||T1||/||T2|| : 4.4540
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 | | 0.968214 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.043972 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.088479 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.060290 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.089035 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.046311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution : 3.4307 %
||T1||/||T2|| : 5.3056
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 | | 0.976268 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.040900 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.038202 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.058157 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054190 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060490 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.060812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3854426743 10.4884287015
2 0.8082141828 21.9926266514
3 0.8327406985 22.6600270933
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.886955582173627
@@ 7 2 -108.464184073706917
@@ 7 3 -108.439657558012499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.2839 % / 0.7154 %
||T1||/||T2|| : 9.9534
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 | | 0.970005 |
| 7 1 | 2 2 | 10 | | -0.211066 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026649 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.037681 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026764 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.020574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8381 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8216 %
||T1||/||T2|| : 9.2233
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 | | 0.719121 |
| 5 3 | 1 1 | 20 | | 0.645942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.026947 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031044 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6619 %
Double Excitation Contribution (+/-): 0.3612 % / 0.9769 %
||T1||/||T2|| : 8.5869
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 | | -0.646782 |
| 5 3 | 1 1 | 20 | | 0.746791 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.027954 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.029923 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.026736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023135
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039255383 13.7125114365
2 0.5204586844 14.1624012270
3 1.0580026211 28.7897158176
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.768472718159927
@@ 8 2 -108.751939572068196
@@ 8 3 -108.214395635393757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2209 %
Double Excitation Contribution : 1.7791 %
||T1||/||T2|| : 7.4302
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 | | -0.683834 |
| 7 2 | 1 1 | 7 | | 0.683849 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008837 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006775 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009568 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014113 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007331 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007495 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019008 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.005662 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007331 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.005581 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007495 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009010 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.008996 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007919 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007499 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009384 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007498 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009384 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.008997 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007920 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008133 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008838 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006776 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019008 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.005662 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007331 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.005582 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009565 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014114 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007331 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009011 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005565 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008133 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005565 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008133 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005949 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.006342 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007099 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005934 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017788 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006015 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012834 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005610 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.017789 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006015 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005610 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009703 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007661 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006689 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012834 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.016872 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010193 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010193 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006762 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.016872 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006762 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007994 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008133 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005949 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.006342 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007100 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005934 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012834 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012835 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.017789 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006015 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005610 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017789 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006015 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005610 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009703 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007661 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006690 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010194 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006762 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010194 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.016872 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.016872 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006762 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007993 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008837 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.017731 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011894 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007331 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011847 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011884 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012865 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007000 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007331 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013344 |
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | 0.005392 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006776 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006886 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008117 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008243 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009010 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010548 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008956 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006012 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010228 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006403 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005544 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005897 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008838 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012867 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007000 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007331 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011886 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006776 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.017733 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011894 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007331 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008118 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006885 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008242 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009011 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010547 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008955 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006011 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010226 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006403 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005896 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013342 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011844 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005545 |
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | -0.005393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.005335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8996 %
Double Excitation Contribution : 2.1004 %
||T1||/||T2|| : 6.8272
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 | | 0.685993 |
| 7 2 | 1 1 | 7 | | 0.685997 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034396 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1045 %
Double Excitation Contribution : 3.8955 %
||T1||/||T2|| : 4.9670
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 | | 0.679103 |
| 7 2 | 2 1 | 8 | | 0.679616 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.043753 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043782 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040144 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.045151 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.045124 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.040115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039474
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4671982248 12.7131103962
2 0.5032523987 13.6941943748
3 1.0429776019 28.3808642469
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.805200031721171
@@ 8 2 -108.769145857810557
@@ 8 3 -108.229420654612568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5096 %
Double Excitation Contribution (+/-): 0.1221 % / 0.3682 %
||T1||/||T2|| : 14.2454
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 | | 0.683018 |
| 7 2 | 1 1 | 7 | | 0.682983 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003913 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004171 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006537 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003686 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004926 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007956 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003686 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.002947 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003738 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004255 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004375 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004255 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003952 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004375 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.002947 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003738 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004003 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003913 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008686 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004925 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004942 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007955 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004442 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004172 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006537 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004002 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003981 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002894 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003114 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003422 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002902 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008456 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.002966 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004860 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.002808 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002821 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004650 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003655 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003238 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005814 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003869 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005355 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003014 |
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.002904 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004777 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007808 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005129 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003642 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003766 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004625 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007091 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002897 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003521 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003305 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003851 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003981 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002894 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003114 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003422 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002901 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005814 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004860 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.002807 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008456 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.002966 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004650 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002821 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003238 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004778 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.003209 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005130 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003521 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003869 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005356 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004625 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007092 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002898 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003643 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003767 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007807 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003305 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003012 |
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.002905 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003851 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003160 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004282 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004364 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003349 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009108 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004391 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004293 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004185 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005591 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005990 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003649 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006369 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002805 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003316 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003379 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003776 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004044 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004431 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003479 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005080 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003625 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004225 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.002898 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004849 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003102 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002870 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003160 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004283 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004364 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003349 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008686 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005988 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004943 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004441 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003650 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004185 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005590 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002806 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003316 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009106 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004391 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003776 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003379 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004044 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004432 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003478 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005079 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003623 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004224 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.002898 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004848 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003101 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002869 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006367 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003952 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3473 %
Double Excitation Contribution (+/-): 0.1520 % / 0.5007 %
||T1||/||T2|| : 12.3372
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 | | 0.687689 |
| 7 2 | 1 1 | 7 | | -0.687667 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016882 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8662 %
Double Excitation Contribution (+/-): 0.2581 % / 0.8757 %
||T1||/||T2|| : 9.3380
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 | | 0.680914 |
| 7 2 | 2 1 | 8 | | 0.680912 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.014013 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.017747 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004717 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007567 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008444 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017608 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008444 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005850 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007566 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.017746 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.014013 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004717 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007397 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.007038 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009391 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009876 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006455 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005426 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009627 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005426 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005305 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004596 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005109 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007862 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008235 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004432 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.007827 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.004308 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.005119 |
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005129 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006455 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009391 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009877 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005305 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007396 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009627 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.007037 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004596 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | -0.005573 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006926 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005110 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007862 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.007828 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.004308 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.005119 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008235 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004432 |
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005128 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017094 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014813 |
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004808 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006435 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.013400 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009916 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014977 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.019352 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004915 |
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004606 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012385 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004777 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006335 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.015086 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006906 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004472 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005534 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006472 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005890 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.008334 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.010405 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004418 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009325 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004943 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005534 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.019353 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004916 |
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004606 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006434 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.013400 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009917 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014978 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017095 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.015086 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.004777 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006336 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006907 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004471 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006472 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005891 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.008334 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.010405 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004419 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009325 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004944 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017608 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012385 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005849 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014813 |
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.004259
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 : -109.2723982564818641
Iter. 1: Coupled cluster CCSD energy : -109.2685955210457394
Iter. 2: Coupled cluster CCSD energy : -109.2750634715160203
Iter. 3: Coupled cluster CCSD energy : -109.2756383042723911
Iter. 4: Coupled cluster CCSD energy : -109.2758231469827308
Iter. 5: Coupled cluster CCSD energy : -109.2758488942131407
Iter. 6: Coupled cluster CCSD energy : -109.2758533982993328
Iter. 7: Coupled cluster CCSD energy : -109.2758543972032470
Iter. 8: Coupled cluster CCSD energy : -109.2758544391741964
Iter. 9: Coupled cluster CCSD energy : -109.2758544238179326
Iter. 10: Coupled cluster CCSD energy : -109.2758544248877257
CCSD energy converged to within 0.10D-07 is -109.275854424888
Final 2-norm of the CC vector function: 2.76396604D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.2723982565
Total CCSD energy: -109.2758544249
+--------------------------------------------+
! 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 0.6996716610 19.0390343875
2 0.7796034995 21.2140903561
3 0.8284740999 22.5439270393
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.576182763918069
@@ 1 2 -108.496250925395188
@@ 1 3 -108.447380325029044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2562 %
Double Excitation Contribution : 5.7438 %
||T1||/||T2|| : 4.0509
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 | | 0.957419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.052565 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.048060 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.048060 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.088236 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.088236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8257 %
Double Excitation Contribution : 5.1743 %
||T1||/||T2|| : 4.2809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.633078 |
| 2 2 | 1 1 | 27 | | 0.307011 |
| 3 3 | 1 1 | 34 | | 0.307011 |
| 5 5 | 1 1 | 41 | | -0.588656 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.060076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0511 %
Double Excitation Contribution : 7.9489 %
||T1||/||T2|| : 3.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.650646 |
| 5 5 | 1 1 | 41 | | 0.700132 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.098106 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.098106 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.078635 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.078635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191887
Printed all double excitations greater than 0.056387
--------------------------
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 0.6430553209 17.4984254050
2 0.7343180170 19.9818096942
3 0.8036421341 21.8682148779
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.632799103997755
@@ 1 2 -108.541536407837768
@@ 1 3 -108.472212290802659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.3248 % / 0.9918 %
||T1||/||T2|| : 8.6576
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 | | 0.943384 |
| 5 5 | 1 1 | 41 | | 0.214479 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.039180 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.039180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7203 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0695 %
||T1||/||T2|| : 8.7831
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 | | 0.218210 |
| 1 1 | 2 2 | 15 | | 0.719174 |
| 5 5 | 1 1 | 41 | | -0.639076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.021606 |
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | 0.007549 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006337 |
| 2 1 2 1 | 2 1 1 2 | 28 14 | (-) 392 | 0.004675 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.013662 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.015273 |
| 2 1 2 1 | 3 2 1 2 | 29 15 | (-) 421 | -0.005715 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006337 |
| 3 1 3 1 | 2 1 1 2 | 35 14 | (-) 609 | 0.004675 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.013662 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.015273 |
| 3 1 3 1 | 3 2 1 2 | 36 15 | (-) 645 | -0.005715 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.020429 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.014095 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.012380 |
| 5 1 5 1 | 5 2 1 2 | 45 15 | (-) 1005 | -0.009469 |
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.007079 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.011979 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | -0.012462 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.011979 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | -0.012462 |
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.009887 |
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.008217 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | -0.007515 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | -0.006486 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.008566 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005349 |
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.005979 |
| 6 1 5 2 | 1 2 1 1 | 31 16 | (-) 1966 | 0.018866 |
| 6 1 5 2 | 2 2 1 1 | 32 16 | (+) 1997 | 0.007141 |
| 6 1 5 2 | 2 2 1 1 | 32 16 | (-) 1997 | -0.009218 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | -0.007515 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | -0.006486 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.008566 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005349 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.005979 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (-) 2710 | 0.018866 |
| 7 1 5 3 | 2 2 1 1 | 32 19 | (+) 2741 | 0.007141 |
| 7 1 5 3 | 2 2 1 1 | 32 19 | (-) 2741 | -0.009218 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.009075 |
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 3394 | -0.007087 |
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.006606 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.009208 |
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | 0.006154 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.004718 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021324 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | 0.005741 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | 0.013854 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.009208 |
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | 0.006154 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.004718 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021324 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | 0.005741 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | 0.013854 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.013344 |
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.005141 |
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.005702 |
| 1 5 5 1 | 2 2 1 2 | 46 16 | (-) 4294 | -0.008915 |
| 1 5 5 1 | 1 3 1 2 | 45 17 | (-) 4250 | -0.005751 |
| 1 5 5 1 | 2 3 1 2 | 46 17 | (-) 4295 | -0.007856 |
| 1 5 5 1 | 2 5 1 2 | 46 19 | (-) 4297 | 0.006301 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018127 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.021818 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008500 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.013984 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018127 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.021818 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008500 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.013984 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | 0.012870 |
| 1 1 5 5 | 4 2 1 1 | 48 46 | (-) 4417 | -0.005211 |
| 1 1 5 5 | 5 2 1 1 | 49 46 | (-) 4465 | 0.005328 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | 0.006712 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.020621 |
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | -0.009607 |
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | -0.005644 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | 0.006712 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.020621 |
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | -0.009607 |
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | -0.005644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.004525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9287 %
Double Excitation Contribution (+/-): 0.2941 % / 0.7772 %
||T1||/||T2|| : 9.6097
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 | | 0.676232 |
| 3 3 | 1 1 | 34 | | 0.676232 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.026371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020701
*******************************************************************************
--------------------------
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 0.5533085701 15.0562920878
2 0.7509760463 20.4350977288
3 0.7685799244 20.9141236192
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.722545854784087
@@ 2 2 -108.524878378572680
@@ 2 3 -108.507274500478218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0754 %
Double Excitation Contribution : 8.9246 %
||T1||/||T2|| : 3.1945
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 | | 0.936543 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182551 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061195 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.109938 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.071916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4837 %
Double Excitation Contribution : 5.5163 %
||T1||/||T2|| : 4.1386
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 | | 0.955007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.078251 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.081790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194405
Printed all double excitations greater than 0.046974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
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 | | 0.970252 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071371 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049503 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
*******************************************************************************
--------------------------
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 0.4590383090 12.4910677920
2 0.7252419948 19.7348385667
3 0.7586526081 20.6439876017
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.816816115933719
@@ 2 2 -108.550612430051942
@@ 2 3 -108.517201816757321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.2227 % / 1.2619 %
||T1||/||T2|| : 8.1461
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 | | 0.965131 |
| 6 5 | 2 1 | 32 | | -0.216068 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.031641 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.028321 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.056015 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024731 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027776 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.026245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6922 %
Double Excitation Contribution (+/-): 0.2952 % / 1.0126 %
||T1||/||T2|| : 8.6871
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 | | 0.563776 |
| 2 1 | 1 2 | 8 | | 0.805879 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.025371 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035886 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.2480 % / 1.2879 %
||T1||/||T2|| : 8.0069
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 | | 0.803624 |
| 2 1 | 1 2 | 8 | | -0.568774 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.030484 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.025630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
*******************************************************************************
--------------------------
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 0.5533085701 15.0562920878
2 0.7509760463 20.4350977288
3 0.7685799244 20.9141236192
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.722545854784101
@@ 3 2 -108.524878378572680
@@ 3 3 -108.507274500478204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0754 %
Double Excitation Contribution : 8.9246 %
||T1||/||T2|| : 3.1945
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 | | 0.936543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.109938 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182551 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061195 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.071916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4837 %
Double Excitation Contribution : 5.5163 %
||T1||/||T2|| : 4.1386
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 | | 0.955007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.071563 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.081790 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194405
Printed all double excitations greater than 0.046974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
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 | | 0.970252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071371 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049503 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048354 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
*******************************************************************************
--------------------------
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 0.4590383090 12.4910677920
2 0.7252419948 19.7348385667
3 0.7586526081 20.6439876017
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.816816115933719
@@ 3 2 -108.550612430051942
@@ 3 3 -108.517201816757307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.2227 % / 1.2619 %
||T1||/||T2|| : 8.1461
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 | | 0.965131 |
| 7 5 | 2 1 | 32 | | -0.216068 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.056015 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024731 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.031641 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027776 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.028321 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.026245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6922 %
Double Excitation Contribution (+/-): 0.2952 % / 1.0126 %
||T1||/||T2|| : 8.6871
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 | | 0.563776 |
| 3 1 | 1 2 | 8 | | 0.805879 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.025371 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033040 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.2480 % / 1.2879 %
||T1||/||T2|| : 8.0069
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 | | 0.803624 |
| 3 1 | 1 2 | 8 | | -0.568774 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.030484 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031881 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.025630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
*******************************************************************************
--------------------------
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 0.8333450791 22.6764731277
2 0.8376977959 22.7949165773
3 0.9526791013 25.9237170538
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.442509345759021
@@ 4 2 -108.438156628941528
@@ 4 3 -108.323175323604431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4167 %
Double Excitation Contribution : 4.5833 %
||T1||/||T2|| : 4.5627
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 | | 0.689683 |
| 3 2 | 1 1 | 7 | | 0.689683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015347 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011525 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011525 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016105 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.012820 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010508 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.013554 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021763 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.012755 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.029094 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013221 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.013554 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.012820 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016105 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010508 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016261 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.022053 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.010195 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.008950 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.010195 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.008950 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.016261 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.034122 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.021763 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.029094 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012755 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.013221 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034122 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010660 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010133 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041967 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009619 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009804 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040443 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.025823 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.023782 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.008671 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012064 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.008888 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027200 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012258 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011508 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009799 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.025823 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023782 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.008671 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009804 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010660 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012064 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.027200 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012258 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011508 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009799 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009619 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010133 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040443 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.008888 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.041967 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.015187 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013127 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012105 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030341 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.014010 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015187 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.013127 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010282 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.008894 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008895 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012105 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.030341 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014010 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010282 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008894 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008895 |
| 3 2 5 5 | 1 1 1 1 | 34 34 | 4040 | -0.009540 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012796 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012796 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027061 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.025262 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.031553 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018402 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.012170 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009102 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.042035 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.022276 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009125 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.020818 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021247 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012022 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.027061 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.025262 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.012170 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.020818 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.021247 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.042035 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.022276 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009102 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.031553 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018402 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012022 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.009125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.008563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7745 %
Double Excitation Contribution : 4.2255 %
||T1||/||T2|| : 4.7609
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 | | -0.691012 |
| 3 2 | 1 1 | 7 | | 0.691012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.008599 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012096 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.008599 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012096 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016820 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.011741 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010836 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.008317 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016820 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.008317 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010836 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023929 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013553 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032477 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.013358 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016820 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010836 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.008317 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.011741 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016820 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010836 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.008317 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017210 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017210 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017210 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017210 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.034535 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.008686 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023929 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032477 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.013553 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.013358 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.034535 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.008686 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010511 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009079 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009516 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010511 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036745 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009550 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010511 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009079 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009967 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036745 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.024851 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024283 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009079 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012094 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009132 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.027314 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.011884 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.011780 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010080 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.024851 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024283 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009079 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009967 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009516 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012094 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.027314 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.011884 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.011780 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010080 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009550 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010511 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036745 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.009132 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036745 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010080 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010080 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.014440 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.012867 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.013411 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.008923 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033481 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.014523 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.014440 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.012867 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009145 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010019 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009014 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009145 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.013411 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.008923 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033481 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.014523 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010019 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009014 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009145 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009145 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013634 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013634 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.018319 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.014697 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.030842 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016811 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013657 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.011649 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.009062 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.034376 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016811 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009146 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.018319 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.018232 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.009837 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.018319 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.014697 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013657 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.018319 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.018232 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.034376 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016811 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.011649 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.009062 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.030842 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016811 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.009837 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.008222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0808 %
Double Excitation Contribution : 97.9192 %
||T1||/||T2|| : 0.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.135789 |
| 8 5 | 1 1 | 21 | | 0.044487 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.479294 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.810706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.028850
Printed all double excitations greater than 0.197908
*******************************************************************************
--------------------------
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 0.8208203145 22.3356569454
2 0.8382923345 22.8110947944
3 0.9293392055 25.2886061810
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.455034110381177
@@ 4 2 -108.437562090384588
@@ 4 3 -108.346515219434124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8577 %
Double Excitation Contribution (+/-): 0.1838 % / 0.9585 %
||T1||/||T2|| : 9.3027
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 | | 0.701686 |
| 3 2 | 1 1 | 7 | | 0.701686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005797 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005797 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006787 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005144 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004902 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008516 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005462 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005036 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011178 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006591 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014967 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006355 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004902 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008516 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005462 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005144 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006787 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004469 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008707 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009131 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008707 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004469 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.011369 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017813 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005036 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011178 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014967 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006591 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.006355 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011369 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017813 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005084 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005390 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005576 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016437 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004316 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004968 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005567 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016020 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006719 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013109 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009964 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012417 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004589 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004734 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006226 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006246 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004558 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008930 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014039 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004768 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006308 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005890 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005047 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006719 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013109 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009964 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012417 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004589 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005567 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005084 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004734 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006226 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.008930 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014039 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004768 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006308 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005890 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005047 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004316 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004968 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005390 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005576 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016020 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004558 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016437 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006246 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008165 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006616 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006667 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004404 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016187 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.007060 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008165 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006616 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004619 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005655 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006667 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004404 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016187 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007060 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005655 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004619 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006606 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006606 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.012632 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008511 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008038 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011550 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005427 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007789 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007039 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005175 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.019196 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008577 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005421 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.012632 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008038 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007789 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008511 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.019196 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008577 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007039 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005175 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011550 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005427 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.004275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6786 %
Double Excitation Contribution (+/-): 0.1987 % / 1.1227 %
||T1||/||T2|| : 8.6415
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 | | -0.701430 |
| 3 2 | 1 1 | 7 | | 0.701430 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008027 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006039 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006039 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007097 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005415 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007097 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005759 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012233 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006849 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015875 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.006898 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007097 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005415 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007097 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004961 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.011699 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005469 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.004961 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005469 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.004961 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006212 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004961 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013313 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018209 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005759 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012233 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015875 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.006849 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.006898 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013313 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018209 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005316 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005614 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005316 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005695 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018915 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004904 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005316 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005623 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017711 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006567 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013394 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009611 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012247 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004646 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006168 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007265 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008695 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014053 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004672 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006306 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005995 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005117 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.006567 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.013394 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009611 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012247 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005623 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005614 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004646 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006168 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.008695 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.014053 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004672 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006306 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005995 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005117 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004904 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005316 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005695 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017711 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018915 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007265 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005117 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005117 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008038 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006724 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006317 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.016265 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.007359 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.008038 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006724 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005773 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006317 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016265 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007359 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005773 |
| 3 2 5 5 | 1 1 1 1 | 34 34 | (-) 4040 | 0.005241 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006802 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006802 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.016497 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.010119 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.013439 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011320 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005885 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007020 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005062 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005176 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022290 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010977 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006367 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.016497 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.013439 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007020 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010119 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.022290 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010977 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005062 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005176 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011320 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005885 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.006367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.004598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0066 %
Double Excitation Contribution (+/-): 0.7633 % / 99.2300 %
||T1||/||T2|| : 0.0081
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 | | -0.005429 |
| 2 3 | 2 1 | 15 | | 0.001866 |
| 3 2 | 1 1 | 7 | | 0.005429 |
| 3 2 | 2 1 | 8 | | -0.001866 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.475298 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.816267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.001627
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
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 0.5103575642 13.8875357634
2 0.6661621089 18.1271930920
3 0.7248099686 19.7230825346
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.765496860705611
@@ 5 2 -108.609692315966626
@@ 5 3 -108.551044456295898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6060 %
Double Excitation Contribution : 3.3940 %
||T1||/||T2|| : 5.3351
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 | | -0.680757 |
| 7 3 | 1 1 | 37 | | 0.680757 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.061276 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.061276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7540 %
Double Excitation Contribution : 4.2460 %
||T1||/||T2|| : 4.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.483193 |
| 5 1 | 1 2 | 15 | | 0.287261 |
| 6 2 | 1 1 | 29 | | 0.556477 |
| 7 3 | 1 1 | 37 | | 0.556477 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.045446 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050745 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1571 %
Double Excitation Contribution : 5.8429 %
||T1||/||T2|| : 4.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.231092 |
| 5 1 | 1 2 | 15 | | 0.896532 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.049709 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.067572 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.062710 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080016 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048344
*******************************************************************************
--------------------------
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 0.4155540599 11.3078011828
2 0.4591150321 12.4931555364
3 0.6742890048 18.3483371789
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.860300365029460
@@ 5 2 -108.816739392739166
@@ 5 3 -108.601565420059572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4248 %
Double Excitation Contribution (+/-): 0.1437 % / 0.4315 %
||T1||/||T2|| : 13.1474
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 | | 0.675357 |
| 7 3 | 1 1 | 37 | | 0.675357 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003410 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003651 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003651 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003410 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008333 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004325 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005963 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003441 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003109 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003850 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003639 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006835 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003228 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004392 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003201 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004749 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003760 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011323 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003205 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003172 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003850 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003201 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004749 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003760 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003639 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006835 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003228 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004392 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003205 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003420 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008333 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009829 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006955 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004033 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004177 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003645 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011323 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003172 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005963 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004325 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003441 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003109 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003779 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004544 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003779 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004544 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003286 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003423 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003782 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003253 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003635 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008454 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008454 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009980 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003355 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003065 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009980 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003355 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003065 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003635 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005222 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004595 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004619 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004735 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003942 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010381 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008030 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003119 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004619 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003054 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004404 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008835 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003578 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003626 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010381 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003626 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007461 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003942 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005268 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003286 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003423 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003782 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003253 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009980 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003355 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003635 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004619 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008454 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003065 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003635 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009980 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003355 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003065 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005222 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004595 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008454 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010381 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003626 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003942 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004735 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007461 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003942 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008030 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003054 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004404 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008835 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003578 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010381 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003626 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003119 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004619 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005268 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003850 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003850 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009829 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006955 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004033 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004177 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003645 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3904 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5033 %
||T1||/||T2|| : 12.7690
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 | | -0.681977 |
| 7 3 | 1 1 | 37 | | 0.681977 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003776 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003776 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012733 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004603 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003774 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005124 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009589 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005042 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004971 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005458 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003819 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003435 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004392 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003804 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003235 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003769 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006389 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003592 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004084 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003448 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005952 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004097 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011437 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003353 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003148 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003335 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003804 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003235 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003448 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005952 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004097 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003769 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006389 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003592 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004084 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003353 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004392 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003335 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003780 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012733 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003323 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009589 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003270 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005042 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004971 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004603 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011437 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003148 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005458 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003774 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005124 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003819 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003435 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004152 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004135 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003340 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003556 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003751 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003374 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003663 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008435 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010216 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003562 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005117 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005200 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004790 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004538 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004777 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004688 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003537 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003915 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006107 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010185 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008710 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003342 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004853 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004451 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009070 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003608 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003542 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003852 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005168 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004135 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003340 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003556 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003751 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003374 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005117 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003300 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004777 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008435 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003663 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010216 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003562 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005200 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004790 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003852 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004688 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006107 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003537 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003915 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008710 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004451 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009070 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003608 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010185 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003542 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003342 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004853 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005168 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004395 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005863 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003357 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005341 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004056 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004928 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003874 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006614 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003312 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004395 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005863 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003357 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005341 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004056 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003780 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003323 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003312 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003270 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004928 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003874 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.003123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8315 %
Double Excitation Contribution (+/-): 0.2187 % / 0.9497 %
||T1||/||T2|| : 9.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.389598 |
| 1 5 | 2 1 | 46 | | -0.237255 |
| 5 1 | 1 2 | 15 | | 0.866451 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.030110 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.030110 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.022811 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.022811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021619
*******************************************************************************
--------------------------
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 0.4363913270 11.8748120662
2 0.8254269756 22.4610105697
3 0.8280210624 22.5315992625
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.839463097841147
@@ 6 2 -108.450427449310226
@@ 6 3 -108.447833362504511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4901 %
Double Excitation Contribution : 5.5099 %
||T1||/||T2|| : 4.1412
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 | | 0.951833 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130227 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.082619 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5296 %
Double Excitation Contribution : 5.4704 %
||T1||/||T2|| : 4.1570
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 | | -0.451212 |
| 5 2 | 1 1 | 17 | | 0.853317 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.047520 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.052408 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.062528 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.052119 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6470 %
Double Excitation Contribution : 6.3530 %
||T1||/||T2|| : 3.8394
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 | | 0.903878 |
| 5 2 | 1 1 | 17 | | 0.312660 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.091179 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.084335 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.051630 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053514 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051178 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.052536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050410
*******************************************************************************
--------------------------
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 0.3832130611 10.4277578394
2 0.8041577659 21.8822459331
3 0.8245780731 22.4379107594
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.892641363804387
@@ 6 2 -108.471696658996393
@@ 6 3 -108.451276351743999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9518 %
||T1||/||T2|| : 9.1543
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 | | 0.967845 |
| 6 1 | 2 2 | 10 | | -0.216013 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026642 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045958 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1800 %
||T1||/||T2|| : 8.3488
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 | | 0.678998 |
| 5 2 | 1 1 | 17 | | 0.679719 |
| 6 1 | 2 2 | 10 | | 0.206270 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031091 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0923 %
Double Excitation Contribution (+/-): 0.2426 % / 1.6651 %
||T1||/||T2|| : 7.1708
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 | | -0.672709 |
| 5 2 | 1 1 | 17 | | 0.713328 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.034845 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.030213 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.033130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027624
*******************************************************************************
--------------------------
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 0.4363913270 11.8748120662
2 0.8254269756 22.4610105697
3 0.8280210624 22.5315992625
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.839463097841147
@@ 7 2 -108.450427449310212
@@ 7 3 -108.447833362504525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4901 %
Double Excitation Contribution : 5.5099 %
||T1||/||T2|| : 4.1412
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 | | 0.951833 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.082619 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.049009 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5296 %
Double Excitation Contribution : 5.4704 %
||T1||/||T2|| : 4.1570
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 | | -0.451212 |
| 5 3 | 1 1 | 20 | | 0.853317 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049595 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.052408 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.047520 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.052119 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053007 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.062528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6470 %
Double Excitation Contribution : 6.3530 %
||T1||/||T2|| : 3.8394
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 | | 0.903878 |
| 5 3 | 1 1 | 20 | | 0.312660 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.084335 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.051630 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.091179 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053514 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.052536 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050410
*******************************************************************************
--------------------------
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 0.3832130611 10.4277578394
2 0.8041577659 21.8822459331
3 0.8245780731 22.4379107594
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.892641363804387
@@ 7 2 -108.471696658996393
@@ 7 3 -108.451276351743999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9518 %
||T1||/||T2|| : 9.1543
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 | | 0.967845 |
| 7 1 | 2 2 | 10 | | -0.216013 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045958 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1800 %
||T1||/||T2|| : 8.3488
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 | | 0.678998 |
| 5 3 | 1 1 | 20 | | 0.679719 |
| 7 1 | 2 2 | 10 | | 0.206270 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034135 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0923 %
Double Excitation Contribution (+/-): 0.2426 % / 1.6651 %
||T1||/||T2|| : 7.1708
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 | | -0.672709 |
| 5 3 | 1 1 | 20 | | 0.713328 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.030213 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.034845 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.033130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027624
*******************************************************************************
--------------------------
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 0.4971512729 13.5281742973
2 0.5103577120 13.8875397867
3 1.0426713024 28.3725294131
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.778703151991408
@@ 8 2 -108.765496712852794
@@ 8 3 -108.233183122533632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6228 %
Double Excitation Contribution : 2.3772 %
||T1||/||T2|| : 6.4083
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 | | -0.681230 |
| 7 2 | 1 1 | 7 | | 0.681230 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011506 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010846 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012573 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013113 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009645 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007414 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020187 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009645 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007414 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013322 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011758 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007698 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008519 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009722 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008519 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009722 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011758 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007698 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008053 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011506 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010846 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020187 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009645 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012573 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013113 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009645 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013322 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008053 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008196 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006885 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007242 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007219 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006735 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020143 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007071 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006776 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017022 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006176 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020143 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007071 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006776 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009965 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009733 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009064 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017022 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021062 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007246 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012143 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012143 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007949 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021062 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007246 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007949 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011111 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008196 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006885 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007242 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007219 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006735 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006776 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017022 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017022 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006176 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020143 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007071 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020143 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007071 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009965 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009733 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006776 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009064 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012143 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007949 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012143 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021062 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007246 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021062 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007246 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007949 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011111 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011506 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014932 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017771 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009645 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.006248 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012106 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.012933 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007257 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010696 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009645 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006303 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015344 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010846 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008376 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008461 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010255 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013322 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012710 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008202 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006775 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011017 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007369 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006454 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006808 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011506 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007257 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010696 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009645 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.012933 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010846 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014932 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017771 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009645 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.006248 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008461 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008376 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010255 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013322 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012710 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008202 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006775 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011017 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007369 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006808 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015344 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012106 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006303 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.006167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6061 %
Double Excitation Contribution : 3.3939 %
||T1||/||T2|| : 5.3352
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 | | 0.680754 |
| 7 2 | 1 1 | 7 | | 0.680755 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.061272 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.061272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1819 %
Double Excitation Contribution : 7.8181 %
||T1||/||T2|| : 3.4338
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 | | 0.664103 |
| 7 2 | 2 1 | 8 | | 0.664583 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.065549 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.065584 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.061314 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.070708 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.070670 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.061275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055922
*******************************************************************************
--------------------------
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 0.4591157573 12.4931752683
2 0.4918914138 13.3850462506
3 0.9739306950 26.5020023350
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.816738667604639
@@ 8 2 -108.783963011083443
@@ 8 3 -108.301923729905695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3905 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5033 %
||T1||/||T2|| : 12.7695
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 | | 0.681973 |
| 7 2 | 1 1 | 7 | | 0.681973 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003803 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003788 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006177 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003776 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006316 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007933 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003776 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003724 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005508 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004466 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005508 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003270 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004466 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003724 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004153 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003803 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006131 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006316 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003780 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007933 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003324 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003788 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006177 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004153 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004134 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003339 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003556 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003750 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003373 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010217 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003562 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003664 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004772 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005116 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003300 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005199 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004789 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004539 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008434 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008707 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003340 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004851 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004688 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010185 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003543 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006107 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003852 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003874 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004450 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009070 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003608 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003536 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003915 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005168 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004134 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003339 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003556 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003750 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003373 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008434 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005116 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003300 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010217 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003562 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005199 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004789 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003664 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004539 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004772 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004688 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006107 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003536 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008707 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004450 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009070 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003608 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003852 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003874 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010185 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003543 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003915 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003340 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004851 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005168 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004395 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005863 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003235 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009170 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003453 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003449 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.005948 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003595 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004979 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004927 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007391 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003358 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005342 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004097 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003770 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005124 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006615 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003768 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006390 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003591 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004084 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003353 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005459 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003819 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003232 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003435 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004395 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005863 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003235 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006131 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003595 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003780 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004979 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003324 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004927 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003449 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.005948 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003358 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005342 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009170 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003770 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004097 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005124 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006615 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003768 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006390 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003591 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004084 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003353 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005459 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003819 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003435 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007391 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003270 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003453 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.003123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1315 % / 0.8585 %
||T1||/||T2|| : 10.0007
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 | | 0.685657 |
| 7 2 | 1 1 | 7 | | -0.685658 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031104 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0288 %
Double Excitation Contribution (+/-): 0.7177 % / 93.2535 %
||T1||/||T2|| : 0.2533
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 | | 0.191320 |
| 8 1 | 1 2 | 4 | | -0.139279 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652216 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.049107
Printed all double excitations greater than 0.193877
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 : -109.2758544248877257
Iter. 1: Coupled cluster CC3 energy : -109.2904773468446535
Iter. 2: Coupled cluster CC3 energy : -109.2899400896088480
Iter. 3: Coupled cluster CC3 energy : -109.2903183106390514
Iter. 4: Coupled cluster CC3 energy : -109.2903328872009041
Iter. 5: Coupled cluster CC3 energy : -109.2903339583727700
Iter. 6: Coupled cluster CC3 energy : -109.2903349796239354
Iter. 7: Coupled cluster CC3 energy : -109.2903354222351169
Iter. 8: Coupled cluster CC3 energy : -109.2903354680295536
Iter. 9: Coupled cluster CC3 energy : -109.2903354781856535
Iter. 10: Coupled cluster CC3 energy : -109.2903354816114785
CC3 energy converged to within 0.10D-07 is -109.290335481611
Final 2-norm of the CC vector function: 9.26693913D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.2758544249
Total CC3 energy: -109.2903354816
+--------------------------------------------+
! 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= 0.828474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6962342305 18.9454971467
2 0.7760469713 21.1173123021
3 0.8235498008 22.4099300468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.594101251096433
@@ 1 2 -108.514288510273644
@@ 1 3 -108.466785680768297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4737 %
Double Excitation Contribution : 7.5263 %
||T1||/||T2|| : 3.5052
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 | | 0.948967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063396 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056733 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056733 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104018 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5533 %
Double Excitation Contribution : 6.4467 %
||T1||/||T2|| : 3.8094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.624979 |
| 2 2 | 1 1 | 27 | | 0.310347 |
| 3 3 | 1 1 | 34 | | 0.310347 |
| 5 5 | 1 1 | 41 | | -0.585200 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9357 %
Double Excitation Contribution : 13.0643 %
||T1||/||T2|| : 2.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.636393 |
| 5 5 | 1 1 | 41 | | 0.676538 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123150 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123150 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093738 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093738 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079516 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.186479
Printed all double excitations greater than 0.072289
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= 0.823550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696230 18.945393
2 0.776051 21.117421
3 0.823559 22.410172
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.466776777060602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4741 %
Double Excitation Contribution : 7.5259 %
||T1||/||T2|| : 3.5053
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 | | 0.948966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063394 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056732 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056732 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.104015 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.104015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192327
Printed all double excitations greater than 0.054867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5535 %
Double Excitation Contribution : 6.4465 %
||T1||/||T2|| : 3.8095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.625008 |
| 2 2 | 1 1 | 27 | | 0.310349 |
| 3 3 | 1 1 | 34 | | 0.310349 |
| 5 5 | 1 1 | 41 | | -0.585165 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193446
Printed all double excitations greater than 0.050780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9423 %
Double Excitation Contribution : 13.0577 %
||T1||/||T2|| : 2.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.636391 |
| 5 5 | 1 1 | 41 | | 0.676588 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.123107 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.123107 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.093705 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.093705 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.079496 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.079496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.186486
Printed all double excitations greater than 0.072271
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= 0.776051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696267 18.946380
2 0.776116 21.119188
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.514219593588834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5099 %
Double Excitation Contribution : 7.4901 %
||T1||/||T2|| : 3.5144
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 | | 0.949158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063130 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056575 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056575 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103687 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192364
Printed all double excitations greater than 0.054736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5772 %
Double Excitation Contribution : 6.4228 %
||T1||/||T2|| : 3.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.625164 |
| 2 2 | 1 1 | 27 | | 0.310195 |
| 3 3 | 1 1 | 34 | | 0.310195 |
| 5 5 | 1 1 | 41 | | -0.585313 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.065564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193471
Printed all double excitations greater than 0.050687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696321 18.947860
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.594014413725958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5654 %
Double Excitation Contribution : 7.4346 %
||T1||/||T2|| : 3.5285
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 | | 0.949455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062767 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.056324 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.056324 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.103211 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.103211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054533
--------------------------
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= 0.803642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6401523174 17.4194306603
2 0.7322178297 19.9246606885
3 0.7985713829 21.7302327190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.650183164261293
@@ 1 2 -108.558117651942524
@@ 1 3 -108.491764098716871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.4108 % / 1.2531 %
||T1||/||T2|| : 7.6876
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 | | 0.940386 |
| 5 5 | 1 1 | 41 | | 0.218774 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045229 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3916 %
Double Excitation Contribution (+/-): 0.2583 % / 1.3501 %
||T1||/||T2|| : 7.8214
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 | | 0.217097 |
| 1 1 | 2 2 | 15 | | 0.717371 |
| 5 5 | 1 1 | 41 | | -0.638478 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6654 %
Double Excitation Contribution (+/-): 0.3691 % / 0.9655 %
||T1||/||T2|| : 8.5981
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 | | 0.679964 |
| 3 3 | 1 1 | 34 | | 0.679964 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023105
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= 0.798571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640145 17.419230
2 0.732212 19.924514
3 0.798576 21.730353
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.491759682763202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3360 %
Double Excitation Contribution (+/-): 0.4108 % / 1.2532 %
||T1||/||T2|| : 7.6875
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 | | 0.940403 |
| 5 5 | 1 1 | 41 | | 0.218732 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045231 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.2583 % / 1.3500 %
||T1||/||T2|| : 7.8216
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 | | 0.217034 |
| 1 1 | 2 2 | 15 | | 0.717375 |
| 5 5 | 1 1 | 41 | | -0.638493 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025446 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6654 %
Double Excitation Contribution (+/-): 0.3691 % / 0.9655 %
||T1||/||T2|| : 8.5981
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 | | 0.679964 |
| 3 3 | 1 1 | 34 | | 0.679964 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030735 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.024191 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.024191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023105
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= 0.732212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640198 17.420676
2 0.732263 19.925881
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.558072804585578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3442 %
Double Excitation Contribution (+/-): 0.4086 % / 1.2472 %
||T1||/||T2|| : 7.7067
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 | | 0.940526 |
| 5 5 | 1 1 | 41 | | 0.218509 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045087 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3999 %
Double Excitation Contribution (+/-): 0.2570 % / 1.3431 %
||T1||/||T2|| : 7.8420
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 | | 0.216924 |
| 1 1 | 2 2 | 15 | | 0.717369 |
| 5 5 | 1 1 | 41 | | -0.638598 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025347 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025299
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640267 17.422544
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.650068758791988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3553 %
Double Excitation Contribution (+/-): 0.4059 % / 1.2389 %
||T1||/||T2|| : 7.7331
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 | | 0.940638 |
| 5 5 | 1 1 | 41 | | 0.218324 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044883 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025649
*******************************************************************************
--------------------------
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= 0.768580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5493253504 14.9479031668
2 0.7481382758 20.3578780648
3 0.7613430555 20.7171983992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.741010131181014
@@ 2 2 -108.542197205816905
@@ 2 3 -108.528992426095257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5983 %
Double Excitation Contribution : 12.4017 %
||T1||/||T2|| : 2.6577
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 | | 0.917868 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224702 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070487 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136343 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.187188
Printed all double excitations greater than 0.070432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7166 %
Double Excitation Contribution : 7.2834 %
||T1||/||T2|| : 3.5679
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 | | 0.952813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092067 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9500 %
Double Excitation Contribution : 5.0500 %
||T1||/||T2|| : 4.3361
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 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081515 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058008 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046671 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044945
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= 0.761343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549341 14.948318
2 0.748144 20.358032
3 0.761360 20.717663
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.528975347516777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6050 %
Double Excitation Contribution : 12.3950 %
||T1||/||T2|| : 2.6585
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 | | 0.917906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224633 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070475 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136293 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.187195
Printed all double excitations greater than 0.070413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7207 %
Double Excitation Contribution : 7.2793 %
||T1||/||T2|| : 3.5690
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 | | 0.952811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.092029 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9498 %
Double Excitation Contribution : 5.0502 %
||T1||/||T2|| : 4.3360
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 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081512 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058007 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | 1647 | -0.046678 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044945
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= 0.748144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549362 14.948896
2 0.748153 20.358284
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.542182277927466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6236 %
Double Excitation Contribution : 12.3764 %
||T1||/||T2|| : 2.6608
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 | | 0.918010 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.224415 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070447 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136142 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.092547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.187215
Printed all double excitations greater than 0.070360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7294 %
Double Excitation Contribution : 7.2706 %
||T1||/||T2|| : 3.5713
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 | | 0.952858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.091965 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549708 14.958310
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549707 14.958297
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.740628148302164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8628 %
Double Excitation Contribution : 12.1372 %
||T1||/||T2|| : 2.6906
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 | | 0.919338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.221655 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070018 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134362 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.091257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.187470
Printed all double excitations greater than 0.069677
*******************************************************************************
--------------------------
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= 0.758653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4582463527 12.4695175655
2 0.7222331257 19.6529630730
3 0.7533173943 20.4988090470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.832089128935024
@@ 2 2 -108.568102355894396
@@ 2 3 -108.537018087359954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
||T1||/||T2|| : 7.1227
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 | | 0.962694 |
| 6 5 | 2 1 | 32 | | -0.216748 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3515 %
Double Excitation Contribution (+/-): 0.3727 % / 1.2758 %
||T1||/||T2|| : 7.7241
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 | | 0.612242 |
| 2 1 | 1 2 | 8 | | 0.767411 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028732 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027031 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040134 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9210 %
Double Excitation Contribution (+/-): 0.3202 % / 1.7588 %
||T1||/||T2|| : 6.8630
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 | | 0.778695 |
| 2 1 | 1 2 | 8 | | -0.598192 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035707 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029458 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028837
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= 0.753317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458240 12.469348
2 0.722228 19.652826
3 0.753317 20.498786
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.537018921208656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
||T1||/||T2|| : 7.1227
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 | | 0.962694 |
| 6 5 | 2 1 | 32 | | -0.216747 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036564 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034152 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069208 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028612 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.3727 % / 1.2761 %
||T1||/||T2|| : 7.7235
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 | | 0.612023 |
| 2 1 | 1 2 | 8 | | 0.767584 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028733 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027026 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040141 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.3202 % / 1.7586 %
||T1||/||T2|| : 6.8634
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 | | 0.778829 |
| 2 1 | 1 2 | 8 | | -0.598019 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.035705 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.029454 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028836
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= 0.722228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458278 12.470386
2 0.722276 19.654122
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.568059752671118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0724 %
Double Excitation Contribution (+/-): 0.2790 % / 1.6486 %
||T1||/||T2|| : 7.1329
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 | | 0.962729 |
| 6 5 | 2 1 | 32 | | -0.216716 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036490 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.034062 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.069057 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028583 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032004 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.033480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.3716 % / 1.2722 %
||T1||/||T2|| : 7.7354
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 | | 0.611907 |
| 2 1 | 1 2 | 8 | | 0.767714 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028678 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.026959 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040064 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458531 12.477255
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458531 12.477261
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.831804546461825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution (+/-): 0.2745 % / 1.6157 %
||T1||/||T2|| : 7.2045
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 | | 0.962971 |
| 6 5 | 2 1 | 32 | | -0.216467 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036041 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033591 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067991 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028343 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031617 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.032920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
*******************************************************************************
--------------------------
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= 0.768580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5493253504 14.9479031668
2 0.7481382758 20.3578780648
3 0.7613430555 20.7171983992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.741010131181014
@@ 3 2 -108.542197205816905
@@ 3 3 -108.528992426095257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5983 %
Double Excitation Contribution : 12.4017 %
||T1||/||T2|| : 2.6577
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 | | 0.917868 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136343 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224702 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070487 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.187188
Printed all double excitations greater than 0.070432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7166 %
Double Excitation Contribution : 7.2834 %
||T1||/||T2|| : 3.5679
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 | | 0.952813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083992 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096679 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9500 %
Double Excitation Contribution : 5.0500 %
||T1||/||T2|| : 4.3361
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 | | 0.966283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081515 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058008 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046671 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057175 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044945
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= 0.761343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549341 14.948318
2 0.748144 20.358032
3 0.761360 20.717663
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.528975347516777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6050 %
Double Excitation Contribution : 12.3950 %
||T1||/||T2|| : 2.6585
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 | | 0.917906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136293 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224633 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070475 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.187195
Printed all double excitations greater than 0.070413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7207 %
Double Excitation Contribution : 7.2793 %
||T1||/||T2|| : 3.5690
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 | | 0.952811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083956 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096645 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9498 %
Double Excitation Contribution : 5.0502 %
||T1||/||T2|| : 4.3360
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 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081512 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058007 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | 1654 | -0.046678 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057180 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044945
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= 0.748144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549362 14.948896
2 0.748153 20.358284
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.542182277927481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6236 %
Double Excitation Contribution : 12.3764 %
||T1||/||T2|| : 2.6608
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 | | 0.918010 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136142 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.224415 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070447 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.092547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.187215
Printed all double excitations greater than 0.070360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7294 %
Double Excitation Contribution : 7.2706 %
||T1||/||T2|| : 3.5713
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 | | 0.952858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.083892 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.096579 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.091965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549708 14.958310
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549707 14.958297
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.740628148302164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8628 %
Double Excitation Contribution : 12.1372 %
||T1||/||T2|| : 2.6906
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 | | 0.919338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134362 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.221655 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070018 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.091257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.187470
Printed all double excitations greater than 0.069677
*******************************************************************************
--------------------------
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= 0.758653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4582463527 12.4695175655
2 0.7222331257 19.6529630730
3 0.7533173943 20.4988090470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.832089128935024
@@ 3 2 -108.568102355894410
@@ 3 3 -108.537018087359954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
||T1||/||T2|| : 7.1227
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 | | 0.962694 |
| 7 5 | 2 1 | 32 | | -0.216748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3515 %
Double Excitation Contribution (+/-): 0.3727 % / 1.2758 %
||T1||/||T2|| : 7.7241
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 | | 0.612242 |
| 3 1 | 1 2 | 8 | | 0.767411 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028732 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027031 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036584 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9210 %
Double Excitation Contribution (+/-): 0.3202 % / 1.7588 %
||T1||/||T2|| : 6.8630
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 | | 0.778695 |
| 3 1 | 1 2 | 8 | | -0.598192 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035707 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039232 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029458 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028837
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= 0.753317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458240 12.469348
2 0.722228 19.652826
3 0.753317 20.498786
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.537018921208656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.2798 % / 1.6532 %
||T1||/||T2|| : 7.1227
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 | | 0.962694 |
| 7 5 | 2 1 | 32 | | -0.216747 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069208 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028612 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036564 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032060 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034152 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.3727 % / 1.2761 %
||T1||/||T2|| : 7.7235
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 | | 0.612023 |
| 3 1 | 1 2 | 8 | | 0.767584 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028733 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027026 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036593 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.3202 % / 1.7586 %
||T1||/||T2|| : 6.8634
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 | | 0.778829 |
| 3 1 | 1 2 | 8 | | -0.598019 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.035705 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.039231 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.029454 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028836
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= 0.722228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458278 12.470386
2 0.722276 19.654122
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.568059752671118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0724 %
Double Excitation Contribution (+/-): 0.2790 % / 1.6486 %
||T1||/||T2|| : 7.1329
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 | | 0.962729 |
| 7 5 | 2 1 | 32 | | -0.216716 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.069057 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028583 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036490 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032004 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.034062 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.3716 % / 1.2722 %
||T1||/||T2|| : 7.7354
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 | | 0.611907 |
| 3 1 | 1 2 | 8 | | 0.767714 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028678 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.026959 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036519 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458531 12.477255
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458531 12.477261
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.831804546461825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution (+/-): 0.2745 % / 1.6157 %
||T1||/||T2|| : 7.2045
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 | | 0.962971 |
| 7 5 | 2 1 | 32 | | -0.216467 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067991 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028343 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036041 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031617 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033591 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
*******************************************************************************
--------------------------
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= 0.952679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8266142999 22.4933193074
2 0.8308739597 22.6092305473
3 0.8476904386 23.0668302154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.463721181733035
@@ 4 2 -108.459461521917547
@@ 4 3 -108.442645043027071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9867 %
Double Excitation Contribution : 6.0133 %
||T1||/||T2|| : 3.9535
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 | | 0.684484 |
| 3 2 | 1 1 | 7 | | 0.684484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011482 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011482 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017125 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014644 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010946 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014184 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023538 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013546 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034366 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015063 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014184 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014644 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017125 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010946 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017321 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025890 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011441 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011441 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017321 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041872 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010077 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023538 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034366 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013546 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.015063 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041872 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010077 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.012912 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010695 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046845 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009811 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045896 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028750 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027339 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012465 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009895 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030200 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012905 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012421 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010316 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028750 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027339 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012465 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030200 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012905 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012421 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010316 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009811 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010695 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045896 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009895 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046845 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.046587 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.013640 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.013640 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018330 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014509 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012926 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035945 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.016043 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018330 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014509 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010718 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012926 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035945 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.016043 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010718 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012724 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012724 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035993 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028276 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035375 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018892 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014480 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010583 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047609 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023286 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028457 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023491 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012837 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035993 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028276 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014480 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028457 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023491 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047609 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023286 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010583 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035375 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018892 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.009809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5650 %
Double Excitation Contribution : 5.4350 %
||T1||/||T2|| : 4.1713
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 | | -0.686653 |
| 3 2 | 1 1 | 7 | | 0.686653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012022 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012022 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017737 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013553 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011212 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017737 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011212 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025756 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014322 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039329 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015741 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017737 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011212 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013553 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017737 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011212 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018312 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018312 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018312 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018312 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.042296 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010342 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025756 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039329 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014322 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015741 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.042296 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010342 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011062 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009693 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009786 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011062 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042105 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009783 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011062 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009693 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009721 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.042105 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027908 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027827 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009693 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012538 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010144 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030396 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012587 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012724 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010595 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027908 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027827 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009693 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009721 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009786 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012538 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030396 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012587 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012724 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010595 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009783 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011062 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.042105 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010144 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042105 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010595 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010595 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017501 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014286 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014298 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009388 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.041219 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017213 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017501 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014286 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009498 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010483 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009511 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009498 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014298 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009388 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.041219 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017213 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010483 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009511 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009498 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009498 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013561 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013561 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.027166 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017178 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035146 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017818 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016892 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012537 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010486 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.040053 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017818 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009722 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.027166 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.022085 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010677 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.027166 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017178 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016892 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.027166 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.022085 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040053 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017818 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012537 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010486 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035146 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017818 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010677 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.009325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1820 %
Double Excitation Contribution : 98.8180 %
||T1||/||T2|| : 0.1094
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 | | 0.034100 |
| 3 2 | 1 1 | 7 | | 0.034100 |
| 4 1 | 1 2 | 4 | | -0.090008 |
| 8 5 | 1 1 | 21 | | 0.033771 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.430011 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.842207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.021744
Printed all double excitations greater than 0.198815
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= 0.847690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826918 22.501590
2 0.831182 22.617600
3 0.850842 23.152582
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= 0.850842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826911 22.501387
2 0.831174 22.617392
3 0.850751 23.150103
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.439584808738473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0841 %
Double Excitation Contribution : 5.9159 %
||T1||/||T2|| : 3.9879
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 | | 0.684843 |
| 3 2 | 1 1 | 7 | | 0.684843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011470 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011470 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017106 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014577 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010940 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014171 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023487 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013530 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034120 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014986 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014171 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014577 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017106 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010940 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017303 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025753 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011401 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011401 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017303 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041559 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010020 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023487 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034120 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013530 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014986 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041559 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010020 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010561 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010783 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010686 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046684 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009816 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045747 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028641 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027216 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009880 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030096 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012899 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012397 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010303 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028641 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027216 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010783 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030096 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012899 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012397 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010303 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009816 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010686 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045747 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009880 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046684 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041324 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012525 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012525 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018194 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014460 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012919 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035708 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015961 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018194 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014460 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010712 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012919 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035708 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015961 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010712 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012736 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012736 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035802 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028233 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035264 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014446 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010520 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047483 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023283 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028113 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023420 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012828 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035802 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028233 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014446 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028113 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023420 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047483 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023283 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010520 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035264 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193994
Printed all double excitations greater than 0.009729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6102 %
Double Excitation Contribution : 5.3898 %
||T1||/||T2|| : 4.1897
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 | | -0.686817 |
| 3 2 | 1 1 | 7 | | 0.686817 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012023 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012023 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017715 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013487 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011203 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017715 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011203 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025704 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014306 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038984 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015644 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017715 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011203 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013487 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017715 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011203 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018292 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018292 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018292 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018292 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041983 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010289 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025704 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038984 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014306 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015644 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041983 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010289 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011051 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009672 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009779 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011051 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041943 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009784 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011051 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009672 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041943 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027790 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027703 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009672 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010125 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030283 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012575 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012695 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010579 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027790 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027703 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009672 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009779 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030283 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012575 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012695 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010579 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009784 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011051 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041943 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010125 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041943 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010579 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010579 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017392 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014248 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014274 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009381 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040829 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017100 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017392 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014248 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009493 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010474 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009500 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009493 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014274 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009381 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040829 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017100 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010474 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009500 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009493 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009493 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013567 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013567 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026891 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017122 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035038 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017809 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016756 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012507 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010441 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039897 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017809 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009714 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026891 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021981 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010660 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026891 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017122 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016756 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026891 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021981 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039897 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017809 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012507 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010441 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035038 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017809 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010660 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194536
Printed all double excitations greater than 0.009286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1590 %
Double Excitation Contribution : 98.8410 %
||T1||/||T2|| : 0.1083
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 | | 0.030682 |
| 3 2 | 1 1 | 7 | | 0.030682 |
| 4 1 | 1 2 | 4 | | -0.091036 |
| 8 5 | 1 1 | 21 | | 0.034159 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.432987 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.021531
Printed all double excitations greater than 0.198838
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= 0.831174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826965 22.502853
2 0.831229 22.618889
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.459106565708382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0893 %
Double Excitation Contribution : 5.9107 %
||T1||/||T2|| : 3.9898
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 | | 0.684861 |
| 3 2 | 1 1 | 7 | | 0.684861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193999
Printed all double excitations greater than 0.009725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6156 %
Double Excitation Contribution : 5.3844 %
||T1||/||T2|| : 4.1919
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 | | -0.686836 |
| 3 2 | 1 1 | 7 | | 0.686836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012029 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012029 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017711 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013476 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011199 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017711 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.011199 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.025689 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.014301 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.038951 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.015638 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017711 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.011199 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013476 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017711 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011199 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.018283 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.018283 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.018283 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.018283 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.041958 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010291 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.025689 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.038951 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.014301 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.015638 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041958 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010291 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.011048 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.009669 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009777 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011048 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041912 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009785 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.011048 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.009669 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009726 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041912 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.027770 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027681 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009669 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012531 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.010123 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030264 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012570 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012691 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010576 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.027770 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.027681 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009669 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009726 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009777 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.012531 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030264 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.012570 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012691 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010576 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.009785 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011048 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.041912 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.010123 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.041912 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010576 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010576 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.017384 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014246 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014263 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009375 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040794 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.017094 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.017384 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.014246 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009491 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010472 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.009497 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009491 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014263 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009375 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040794 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.017094 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010472 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.009497 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009491 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009491 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013571 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013571 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.026870 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.017115 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035021 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017807 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.016747 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012508 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010436 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.039878 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017807 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009712 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.026870 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.021972 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010658 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.026870 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | 0.017115 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.016747 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.026870 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.021972 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.039878 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017807 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012508 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010436 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.035021 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017807 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010658 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.009282
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826975 22.503122
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.463360935311698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0893 %
Double Excitation Contribution : 5.9107 %
||T1||/||T2|| : 3.9898
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 | | 0.684861 |
| 3 2 | 1 1 | 7 | | 0.684861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.015566 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011475 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011475 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017101 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014568 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010936 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.014168 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023472 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.013524 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.034096 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.014979 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.014168 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014568 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017101 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.010936 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017294 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | 661 | -0.025730 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | 662 | -0.011390 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | 699 | -0.011390 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017294 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.041536 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010021 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.023472 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.034096 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.013524 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.014979 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.041536 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010021 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.010562 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.010782 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010684 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.046656 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.009817 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.045716 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.028623 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.027195 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.012462 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.009877 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030079 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.012894 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012393 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010300 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.028623 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.027195 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.010782 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012462 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.030079 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.012894 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012393 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010300 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009817 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010684 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.045716 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.009877 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.046656 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041291 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.012526 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.012526 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.018187 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.014458 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012909 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.035684 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.015955 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.018187 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.014458 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010710 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.012909 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.035684 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.015955 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010710 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.012740 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.012740 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.035784 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | -0.028224 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.035251 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.018899 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014439 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010515 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.047464 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.023281 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.028101 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.023417 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.012825 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.035784 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.028224 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.014439 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.028101 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023417 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.047464 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.023281 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010515 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.035251 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.018899 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.012825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193999
Printed all double excitations greater than 0.009725
*******************************************************************************
--------------------------
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= 0.929339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8146675291 22.1682311365
2 0.8218670892 22.3641411324
3 0.8317272323 22.6324492747
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.475667952556876
@@ 4 2 -108.468468392459641
@@ 4 3 -108.458608249361021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5006 %
Double Excitation Contribution (+/-): 0.2314 % / 1.2680 %
||T1||/||T2|| : 8.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700456 |
| 3 2 | 1 1 | 7 | | 0.700456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005769 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005769 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007159 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006333 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005161 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009016 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005676 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005424 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012060 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006982 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017891 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007400 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005161 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009016 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005676 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006333 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007159 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009441 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009911 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009441 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014515 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.022053 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005147 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005424 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012060 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017891 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006982 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007400 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014515 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022053 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005147 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005290 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005703 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005738 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018997 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005100 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005473 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018550 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007270 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014802 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011745 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014180 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004905 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004917 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006475 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006792 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005070 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010228 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015619 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005223 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006684 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006398 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005315 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007270 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014802 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011745 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014180 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004905 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005473 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005290 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004917 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006475 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010228 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015619 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005223 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006684 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006398 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005315 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005100 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005703 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005738 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018550 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005070 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018997 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006792 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009980 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007264 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007136 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019497 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008224 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009980 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007264 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005975 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007136 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019497 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008224 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005975 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006596 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006596 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020803 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009928 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010494 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011789 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005469 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009699 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008649 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005894 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.023098 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009287 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006063 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020803 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010494 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009699 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009928 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.023098 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009287 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008649 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005894 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011789 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005469 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.004898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5361 %
Double Excitation Contribution (+/-): 0.7609 % / 97.7029 %
||T1||/||T2|| : 0.1249
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 | | 0.087505 |
| 3 2 | 1 1 | 7 | | -0.087505 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420591 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.835063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.024788
Printed all double excitations greater than 0.198458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1758 %
Double Excitation Contribution (+/-): 0.2565 % / 1.5677 %
||T1||/||T2|| : 7.3361
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 | | -0.699659 |
| 3 2 | 1 1 | 7 | | 0.699659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008209 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.006061 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.006061 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007431 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006729 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007431 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006157 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.013274 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007303 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019179 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007948 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007431 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006729 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007431 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.014124 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.006123 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.006123 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006574 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.016986 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.022575 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006157 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.013274 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019179 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007303 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.007948 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.016986 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.022575 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.012693 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005660 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005745 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005660 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005845 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021378 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005660 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005543 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020420 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007170 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015054 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011466 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014089 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006409 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007885 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010036 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015644 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006648 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006504 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007170 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015054 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011466 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014089 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005543 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005745 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006409 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010036 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015644 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006648 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006504 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005660 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005845 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020420 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021378 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.007885 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.025631 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.007963 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.007963 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009748 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007445 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.006800 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019888 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008580 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.009748 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007445 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.006112 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006800 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019888 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008580 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.006112 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006805 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006805 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.024508 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.011837 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.016078 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011850 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005781 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008559 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006780 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.006092 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.026158 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.011639 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.007023 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.024508 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.016078 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.008559 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.011837 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.026158 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.011639 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.006780 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.006092 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.011850 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005781 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.007023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.005403
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= 0.831727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814932 22.175423
2 0.824858 22.445517
3 0.832017 22.640343
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= 0.832017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814931 22.175413
2 0.824849 22.445283
3 0.832017 22.640332
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.458318556129186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5134 %
Double Excitation Contribution (+/-): 0.2296 % / 1.2571 %
||T1||/||T2|| : 8.1404
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 | | 0.700501 |
| 3 2 | 1 1 | 7 | | 0.700501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6209 %
Double Excitation Contribution (+/-): 0.7540 % / 96.6251 %
||T1||/||T2|| : 0.1641
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 | | 0.114309 |
| 3 2 | 1 1 | 7 | | -0.114309 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420902 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.032379
Printed all double excitations greater than 0.197362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1249 %
Double Excitation Contribution (+/-): 0.2550 % / 1.6201 %
||T1||/||T2|| : 7.2339
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 | | -0.699478 |
| 3 2 | 1 1 | 7 | | 0.699478 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.033762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027387
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= 0.824849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814940 22.175646
2 0.825061 22.451045
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= 0.825061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814940 22.175639
2 0.825055 22.450879
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.465280840629219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5134 %
Double Excitation Contribution (+/-): 0.2296 % / 1.2571 %
||T1||/||T2|| : 8.1404
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 | | 0.700501 |
| 3 2 | 1 1 | 7 | | 0.700501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005768 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007151 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006292 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009005 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005670 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005415 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012042 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006976 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017746 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007358 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009005 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005670 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006292 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009424 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009896 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009424 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014372 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021899 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005415 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012042 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017746 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006976 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007358 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014372 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021899 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005285 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005697 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018926 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005475 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018475 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007248 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014741 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011688 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014127 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004895 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005060 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010184 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015570 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005210 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006676 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006385 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005308 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007248 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014741 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011688 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014127 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004895 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005475 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005285 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010184 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015570 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005210 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006676 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006385 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005308 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005697 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018475 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005060 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018926 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009931 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007248 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007129 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019343 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008178 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009931 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007248 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005971 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007129 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019343 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008178 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005971 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006597 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006597 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020553 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009883 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010431 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011779 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005472 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009635 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005877 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022997 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009280 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006049 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020553 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010431 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009635 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009883 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022997 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009280 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005877 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011779 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005472 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7396 %
Double Excitation Contribution (+/-): 0.7533 % / 96.5071 %
||T1||/||T2|| : 0.1678
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 | | 0.116869 |
| 3 2 | 1 1 | 7 | | -0.116869 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.420804 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.828253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.033103
Printed all double excitations greater than 0.197241
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814975 22.176605
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.475360223023912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.2293 % / 1.2558 %
||T1||/||T2|| : 8.1445
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 | | 0.700506 |
| 3 2 | 1 1 | 7 | | 0.700506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005771 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005771 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007150 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006283 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005154 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009003 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005668 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005412 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012033 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006973 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017732 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007356 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005154 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009003 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005668 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006283 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007150 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.009418 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.009888 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.009418 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.014363 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021889 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005112 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005412 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012033 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017732 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006973 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007356 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014363 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.021889 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005112 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005283 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005696 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005735 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018909 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005101 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005477 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007243 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014731 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011677 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014115 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004893 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004915 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006471 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006781 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005059 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010175 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015560 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005206 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006674 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006383 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007243 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014731 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.011677 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014115 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.004893 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005477 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005283 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004915 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006471 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010175 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015560 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005206 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.006674 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006383 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005306 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005101 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005696 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005735 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005059 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.018909 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006781 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.009928 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007247 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.007123 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019330 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008177 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.009928 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.007247 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005970 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.007123 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019330 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008177 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005970 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006599 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006599 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.020535 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009879 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.010425 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.011777 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005473 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.009631 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.008590 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005875 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022986 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009278 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.006048 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.020535 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010425 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.009631 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.009879 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022986 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.009278 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.008590 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005875 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.011777 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005473 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004875
*******************************************************************************
--------------------------
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= 0.724810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5053632881 13.7516345974
2 0.6559011302 17.8479776580
3 0.7201069949 19.5951081115
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.784972193536348
@@ 5 2 -108.634434351396337
@@ 5 3 -108.570228486676115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0236 %
Double Excitation Contribution : 3.9764 %
||T1||/||T2|| : 4.9141
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 | | -0.679277 |
| 7 3 | 1 1 | 37 | | 0.679277 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0341 %
Double Excitation Contribution : 4.9659 %
||T1||/||T2|| : 4.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.442029 |
| 5 1 | 1 2 | 15 | | 0.253848 |
| 6 2 | 1 1 | 29 | | 0.578111 |
| 7 3 | 1 1 | 37 | | 0.578111 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047545 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063284 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6000 %
Double Excitation Contribution : 7.4000 %
||T1||/||T2|| : 3.5375
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 | | 0.905607 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061014 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076706 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070655 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094380 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.192458
Printed all double excitations greater than 0.054406
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= 0.720107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505379 13.752066
2 0.655921 17.848513
3 0.720114 19.595292
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.570221711075973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0236 %
Double Excitation Contribution : 3.9764 %
||T1||/||T2|| : 4.9141
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 | | -0.679277 |
| 7 3 | 1 1 | 37 | | 0.679277 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073834 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0341 %
Double Excitation Contribution : 4.9659 %
||T1||/||T2|| : 4.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.442017 |
| 5 1 | 1 2 | 15 | | 0.253926 |
| 6 2 | 1 1 | 29 | | 0.578098 |
| 7 3 | 1 1 | 37 | | 0.578098 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047542 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063285 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6025 %
Double Excitation Contribution : 7.3975 %
||T1||/||T2|| : 3.5381
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 | | 0.905595 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.060994 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.076689 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.070642 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094359 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.192460
Printed all double excitations greater than 0.054397
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= 0.655921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505605 13.758214
2 0.656214 17.856482
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= 0.656214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505604 13.758188
2 0.656213 17.856451
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.634122977830728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0382 %
Double Excitation Contribution : 3.9618 %
||T1||/||T2|| : 4.9235
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 | | -0.679323 |
| 7 3 | 1 1 | 37 | | 0.679323 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073496 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0506 %
Double Excitation Contribution : 4.9494 %
||T1||/||T2|| : 4.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.443177 |
| 5 1 | 1 2 | 15 | | 0.254705 |
| 6 2 | 1 1 | 29 | | 0.577551 |
| 7 3 | 1 1 | 37 | | 0.577551 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.047490 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062914 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044494
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506097 13.771609
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506096 13.771570
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.784239579930130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0686 %
Double Excitation Contribution : 3.9314 %
||T1||/||T2|| : 4.9433
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 | | -0.679417 |
| 7 3 | 1 1 | 37 | | 0.679417 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072779 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039655
*******************************************************************************
--------------------------
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= 0.674289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4150846012 11.2950265643
2 0.4573802322 12.4459492291
3 0.6710763415 18.2609161633
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.875250880361577
@@ 5 2 -108.832955249388334
@@ 5 3 -108.619259140090378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.1567 % / 0.4870 %
||T1||/||T2|| : 12.4243
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 | | 0.676263 |
| 7 3 | 1 1 | 37 | | 0.676263 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006305 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003303 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003303 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006305 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.1210 % / 0.5549 %
||T1||/||T2|| : 12.1226
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 | | -0.682537 |
| 7 3 | 1 1 | 37 | | 0.682537 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2074 %
||T1||/||T2|| : 8.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.383206 |
| 1 5 | 2 1 | 46 | | -0.238352 |
| 5 1 | 1 2 | 15 | | 0.867376 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
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= 0.671076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415088 11.295122
2 0.457386 12.446096
3 0.671074 18.260855
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.619261390661734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.1567 % / 0.4870 %
||T1||/||T2|| : 12.4243
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 | | 0.676262 |
| 7 3 | 1 1 | 37 | | 0.676262 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003499 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003802 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003802 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003499 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003265 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009856 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003321 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004591 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006306 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003585 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004049 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004001 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007445 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003461 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004676 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004128 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005722 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004003 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012913 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003302 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004049 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004128 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005722 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004003 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007445 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003461 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004676 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003302 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003524 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009856 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009954 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003321 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007405 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004110 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004329 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003518 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012913 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003265 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006306 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004591 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003585 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003873 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003873 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004174 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003446 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003479 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003943 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003790 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009045 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009045 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010564 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003405 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010564 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003405 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003790 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005768 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004950 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004457 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005207 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004843 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004011 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010911 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009011 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003368 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003221 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004831 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009501 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003846 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003783 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010911 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003783 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007751 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004011 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005458 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004174 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003446 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003479 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003943 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010564 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003405 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003790 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005207 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009045 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003790 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010564 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003405 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005768 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004950 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004457 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009045 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010911 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003783 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004011 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004843 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007751 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004011 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009011 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003221 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004831 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009501 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003846 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010911 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003783 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003368 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005041 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005458 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004049 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004049 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009954 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007405 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004110 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004329 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003518 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.1210 % / 0.5549 %
||T1||/||T2|| : 12.1226
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 | | -0.682537 |
| 7 3 | 1 1 | 37 | | 0.682537 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003893 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003893 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012837 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004435 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004386 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005459 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010068 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005805 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003957 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003467 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004480 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003981 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003347 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004160 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006930 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003854 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004351 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004412 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007090 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004325 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013063 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003412 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003483 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003347 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004412 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007090 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004325 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004160 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006930 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003854 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004351 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003412 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004480 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003483 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007516 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004219 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012837 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003697 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010068 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004435 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013063 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004386 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005459 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003957 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003467 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004198 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004198 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004300 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003487 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003604 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003881 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003784 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008984 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010771 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003599 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005389 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003308 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005559 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005108 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004658 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005303 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004794 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003656 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003985 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006325 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010715 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003574 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009679 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003597 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005246 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004830 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009749 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003878 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003693 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003943 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005367 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004300 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003487 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003604 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003881 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005389 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003308 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005303 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008984 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003784 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010771 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003599 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005559 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005108 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004658 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003943 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004794 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006325 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003656 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003985 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003574 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009679 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004830 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009749 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003878 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010715 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003693 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003597 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005246 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005367 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004641 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006206 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003571 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005754 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004459 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004949 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004115 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006973 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003565 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004641 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006206 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003571 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005754 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007516 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004459 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004219 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003697 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003565 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003394 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004949 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004115 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2074 %
||T1||/||T2|| : 8.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.383206 |
| 1 5 | 2 1 | 46 | | -0.238352 |
| 5 1 | 1 2 | 15 | | 0.867376 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034731 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034731 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026270 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
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= 0.457386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415409 11.303867
2 0.457822 12.457972
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= 0.457822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415409 11.303856
2 0.457821 12.457955
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.832514058152526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3599 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4842 %
||T1||/||T2|| : 12.4589
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 | | 0.676213 |
| 7 3 | 1 1 | 37 | | 0.676213 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003495 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003796 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003796 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003495 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003253 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009777 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003309 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004578 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006286 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003575 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004041 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003974 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007409 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003444 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004658 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004070 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005661 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003991 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012829 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003217 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004041 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004070 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005661 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003991 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003974 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007409 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003444 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004658 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003519 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009777 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009945 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003309 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007372 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004105 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004322 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003525 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012829 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003253 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003217 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006286 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004578 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003575 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003869 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003869 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004168 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003440 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003937 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003787 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009016 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009016 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010541 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010541 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003787 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005741 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004933 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004451 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005175 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004841 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008951 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003349 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005018 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003211 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004808 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009470 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003836 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003779 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003779 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007738 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005451 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003440 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003937 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010541 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003787 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005175 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009016 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003787 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010541 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005741 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004933 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004451 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009016 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003779 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004841 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007738 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008951 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003211 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009470 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003836 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003779 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003349 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005018 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005451 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004041 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004041 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009945 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007372 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004105 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004322 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003525 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3277 %
Double Excitation Contribution (+/-): 0.1202 % / 0.5521 %
||T1||/||T2|| : 12.1551
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 | | -0.682524 |
| 7 3 | 1 1 | 37 | | 0.682524 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003889 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003889 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012839 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004447 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004352 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005442 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010032 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005086 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005078 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005779 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003948 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003465 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004476 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003973 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003345 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004136 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006897 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003836 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004330 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004351 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007027 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004315 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012972 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003409 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003478 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003973 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.003345 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004351 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.007027 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.004315 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004136 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006897 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003836 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004330 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003409 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004476 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003478 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007438 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004200 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012839 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003684 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010032 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005086 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005078 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004447 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012972 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005779 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004352 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005442 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003948 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003465 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004197 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004197 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004295 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003482 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003603 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003876 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003396 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003780 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008953 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010746 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003598 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005377 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003309 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005535 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005092 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004652 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005274 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004792 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003650 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003982 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006317 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010688 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003531 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009621 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003581 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005226 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004808 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009717 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003866 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003687 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003939 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005359 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004295 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003482 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003603 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003876 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003396 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005377 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003309 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005274 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008953 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003780 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010746 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003598 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005535 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005092 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004652 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003939 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004792 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006317 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003650 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003982 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003531 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009621 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004808 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009717 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003866 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010688 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003687 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005226 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005359 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004631 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006192 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003560 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005731 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004437 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004948 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004104 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006956 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003552 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004631 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006192 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003560 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005731 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007438 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004437 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004200 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003684 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003552 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003391 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004948 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004104 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003280
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415470 11.305519
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.874865273379257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4837 %
||T1||/||T2|| : 12.4651
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 | | 0.676214 |
| 7 3 | 1 1 | 37 | | 0.676214 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003795 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003795 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003250 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009764 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003307 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004577 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006280 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003573 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004039 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003970 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007403 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003438 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004651 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004062 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005652 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003990 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012815 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003297 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003219 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004039 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.004062 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.005652 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003990 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003970 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007403 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003438 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004651 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003297 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003516 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009764 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009943 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003307 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.007361 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004104 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004320 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003527 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012815 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003250 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003219 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006280 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004577 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003573 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003866 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004594 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003866 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004594 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004166 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003439 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003477 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003936 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003285 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003785 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009013 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009013 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010536 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003404 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010536 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003404 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003785 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005737 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004931 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004449 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005172 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004840 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004009 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010887 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008946 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003345 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005016 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003210 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004804 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003834 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003778 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010887 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003778 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007734 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004009 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005450 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004166 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003439 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003477 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003936 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003285 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010536 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003404 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003785 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005172 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.009013 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003785 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010536 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003404 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005737 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004931 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004449 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009013 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010887 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003778 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004009 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004840 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007734 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008946 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003210 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004804 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009466 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003834 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010887 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003778 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003345 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005016 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005450 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004039 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004039 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009943 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.007361 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004104 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004320 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003527 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003199
*******************************************************************************
--------------------------
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= 0.828021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4344963444 11.8232469659
2 0.8178342174 22.2544011092
3 0.8259308692 22.4747222115
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.855839137190301
@@ 6 2 -108.472501264229933
@@ 6 3 -108.464404612453720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0429 %
Double Excitation Contribution : 6.9571 %
||T1||/||T2|| : 3.6570
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 | | 0.944560 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192917
Printed all double excitations greater than 0.052753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6937 %
Double Excitation Contribution : 6.3063 %
||T1||/||T2|| : 3.8545
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 | | 0.946928 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060515 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077864 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062337 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0571 %
Double Excitation Contribution : 8.9429 %
||T1||/||T2|| : 3.1909
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 | | 0.927258 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116658 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108186 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059809
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= 0.825931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434497 11.823274
2 0.817839 22.254533
3 0.825932 22.474740
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.464403942324608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0429 %
Double Excitation Contribution : 6.9571 %
||T1||/||T2|| : 3.6570
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 | | 0.944560 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150996 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097282 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054696 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192917
Printed all double excitations greater than 0.052753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6935 %
Double Excitation Contribution : 6.3065 %
||T1||/||T2|| : 3.8544
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 | | 0.946918 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060514 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055863 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077863 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062338 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0572 %
Double Excitation Contribution : 8.9428 %
||T1||/||T2|| : 3.1909
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 | | 0.927257 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.116657 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.108185 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.062230 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.073623 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.063688 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059809
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= 0.817839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434508 11.823553
2 0.817866 22.255275
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.472469136334695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0470 %
Double Excitation Contribution : 6.9530 %
||T1||/||T2|| : 3.6582
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 | | 0.944583 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150947 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097239 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054685 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.054612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6978 %
Double Excitation Contribution : 6.3022 %
||T1||/||T2|| : 3.8559
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 | | 0.946938 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.060483 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055831 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077831 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.062303 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.067891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193595
Printed all double excitations greater than 0.050208
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434867 11.833335
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434867 11.833330
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.855468595644581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2185 %
Double Excitation Contribution : 6.7815 %
||T1||/||T2|| : 3.7075
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 | | 0.945499 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.148539 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095493 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054190 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193099
Printed all double excitations greater than 0.052083
*******************************************************************************
--------------------------
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= 0.824578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813969783 10.3783397143
2 0.8000120184 21.7694344047
3 0.8199512735 22.3120091371
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.908938503266910
@@ 6 2 -108.490323463232812
@@ 6 3 -108.470384208095311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5479 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1744 %
||T1||/||T2|| : 8.2379
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 | | 0.966518 |
| 6 1 | 2 2 | 10 | | -0.215472 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024289 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.3019 % / 1.4540 %
||T1||/||T2|| : 7.4801
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 | | 0.579023 |
| 5 2 | 1 1 | 17 | | 0.768059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031540 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035506 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.3021 % / 2.4238 %
||T1||/||T2|| : 5.9737
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 | | -0.756146 |
| 5 2 | 1 1 | 17 | | 0.612579 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047279 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041973 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
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= 0.819951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381395 10.378279
2 0.800011 21.769411
3 0.819946 22.311861
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.470389661800695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.2778 % / 1.1744 %
||T1||/||T2|| : 8.2379
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 | | 0.966518 |
| 6 1 | 2 2 | 10 | | -0.215471 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029927 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024290 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054012 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029894 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2440 %
Double Excitation Contribution (+/-): 0.3019 % / 1.4542 %
||T1||/||T2|| : 7.4798
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 | | 0.579241 |
| 5 2 | 1 1 | 17 | | 0.767885 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031554 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035518 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2743 %
Double Excitation Contribution (+/-): 0.3021 % / 2.4236 %
||T1||/||T2|| : 5.9739
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 | | -0.755976 |
| 5 2 | 1 1 | 17 | | 0.612801 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.039829 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | -0.047269 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | -0.041963 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.043553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033019
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= 0.800011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381422 10.379026
2 0.800058 21.770698
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.490277025290496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5496 %
Double Excitation Contribution (+/-): 0.2774 % / 1.1731 %
||T1||/||T2|| : 8.2429
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 | | 0.966530 |
| 6 1 | 2 2 | 10 | | -0.215465 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029903 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024280 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053968 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029861 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.3013 % / 1.4517 %
||T1||/||T2|| : 7.4864
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 | | 0.579298 |
| 5 2 | 1 1 | 17 | | 0.767874 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031519 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035484 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381876 10.391381
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381876 10.391384
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.908459150589124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5825 %
Double Excitation Contribution (+/-): 0.2716 % / 1.1459 %
||T1||/||T2|| : 8.3394
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 | | 0.966746 |
| 6 1 | 2 2 | 10 | | -0.215268 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029474 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024037 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.053021 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029299 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
*******************************************************************************
--------------------------
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= 0.828021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4344963444 11.8232469659
2 0.8178342174 22.2544011092
3 0.8259308692 22.4747222115
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.855839137190301
@@ 7 2 -108.472501264229933
@@ 7 3 -108.464404612453734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0429 %
Double Excitation Contribution : 6.9571 %
||T1||/||T2|| : 3.6570
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 | | 0.944560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192917
Printed all double excitations greater than 0.052753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6937 %
Double Excitation Contribution : 6.3063 %
||T1||/||T2|| : 3.8545
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 | | 0.946928 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059355 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062337 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067925 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060515 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0571 %
Double Excitation Contribution : 8.9429 %
||T1||/||T2|| : 3.1909
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 | | 0.927258 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108186 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116658 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059809
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= 0.825931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434497 11.823274
2 0.817839 22.254533
3 0.825932 22.474740
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.464403942324608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0429 %
Double Excitation Contribution : 6.9571 %
||T1||/||T2|| : 3.6570
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 | | 0.944560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097282 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054696 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150996 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192917
Printed all double excitations greater than 0.052753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6935 %
Double Excitation Contribution : 6.3065 %
||T1||/||T2|| : 3.8544
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 | | 0.946918 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059356 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062338 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067924 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055863 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060514 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0572 %
Double Excitation Contribution : 8.9428 %
||T1||/||T2|| : 3.1909
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 | | 0.927257 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.108185 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.062230 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.116657 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.073623 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.069051 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.063688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059809
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= 0.817839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434508 11.823553
2 0.817866 22.255275
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.472469136334695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0470 %
Double Excitation Contribution : 6.9530 %
||T1||/||T2|| : 3.6582
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 | | 0.944583 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097239 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054685 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150947 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.054612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6978 %
Double Excitation Contribution : 6.3022 %
||T1||/||T2|| : 3.8559
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 | | 0.946938 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059327 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.062303 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.067891 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055831 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.060483 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193595
Printed all double excitations greater than 0.050208
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434867 11.833335
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434867 11.833330
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.855468595644581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2185 %
Double Excitation Contribution : 6.7815 %
||T1||/||T2|| : 3.7075
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 | | 0.945499 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095493 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054190 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.148539 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193099
Printed all double excitations greater than 0.052083
*******************************************************************************
--------------------------
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= 0.824578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813969783 10.3783397143
2 0.8000120184 21.7694344047
3 0.8199512735 22.3120091371
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.908938503266910
@@ 7 2 -108.490323463232812
@@ 7 3 -108.470384208095311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5479 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1744 %
||T1||/||T2|| : 8.2379
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 | | 0.966518 |
| 7 1 | 2 2 | 10 | | -0.215472 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024289 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.3019 % / 1.4540 %
||T1||/||T2|| : 7.4801
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 | | 0.579023 |
| 5 3 | 1 1 | 20 | | 0.768059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035506 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031540 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.3021 % / 2.4238 %
||T1||/||T2|| : 5.9737
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 | | -0.756146 |
| 5 3 | 1 1 | 20 | | 0.612579 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041973 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047279 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
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= 0.819951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381395 10.378279
2 0.800011 21.769411
3 0.819946 22.311861
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.470389661800695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.2778 % / 1.1744 %
||T1||/||T2|| : 8.2379
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 | | 0.966518 |
| 7 1 | 2 2 | 10 | | -0.215471 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029894 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054012 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029927 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024290 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2440 %
Double Excitation Contribution (+/-): 0.3019 % / 1.4542 %
||T1||/||T2|| : 7.4798
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 | | 0.579241 |
| 5 3 | 1 1 | 20 | | 0.767885 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035518 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031554 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2743 %
Double Excitation Contribution (+/-): 0.3021 % / 2.4236 %
||T1||/||T2|| : 5.9739
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 | | -0.755976 |
| 5 3 | 1 1 | 20 | | 0.612801 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | -0.041963 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.039829 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | -0.047269 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.043553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033019
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= 0.800011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381422 10.379026
2 0.800058 21.770698
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.490277025290496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5496 %
Double Excitation Contribution (+/-): 0.2774 % / 1.1731 %
||T1||/||T2|| : 8.2429
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 | | 0.966530 |
| 7 1 | 2 2 | 10 | | -0.215465 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029861 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053968 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029903 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024280 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.3013 % / 1.4517 %
||T1||/||T2|| : 7.4864
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 | | 0.579298 |
| 5 3 | 1 1 | 20 | | 0.767874 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035484 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031519 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381876 10.391381
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381876 10.391384
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.908459150589124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5825 %
Double Excitation Contribution (+/-): 0.2716 % / 1.1459 %
||T1||/||T2|| : 8.3394
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 | | 0.966746 |
| 7 1 | 2 2 | 10 | | -0.215268 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029299 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.053021 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029474 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024037 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
*******************************************************************************
--------------------------
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= 1.042671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4925444040 13.4028150168
2 0.5040765931 13.7166218458
3 1.0324224454 28.0936438291
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.797791077645556
@@ 8 2 -108.786258888522568
@@ 8 3 -108.257913036198929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4067 %
Double Excitation Contribution : 2.5933 %
||T1||/||T2|| : 6.1286
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 | | -0.681164 |
| 7 2 | 1 1 | 7 | | 0.681164 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9413 %
Double Excitation Contribution : 4.0587 %
||T1||/||T2|| : 4.8619
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 | | 0.679020 |
| 7 2 | 1 1 | 7 | | 0.679020 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075811 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5738 %
Double Excitation Contribution : 11.4262 %
||T1||/||T2|| : 2.7842
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 | | 0.651675 |
| 7 2 | 2 1 | 8 | | 0.652063 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077232 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077266 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072652 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072689 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072965 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078322 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087086 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.087047 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078271 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.188227
Printed all double excitations greater than 0.067605
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= 1.032422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492577 13.403699
2 0.504123 13.717894
3 1.032470 28.094924
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.257865974370830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4067 %
Double Excitation Contribution : 2.5933 %
||T1||/||T2|| : 6.1286
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 | | -0.681164 |
| 7 2 | 1 1 | 7 | | 0.681164 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012102 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011627 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012328 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013182 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009670 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007614 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020863 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009670 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007614 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013936 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012045 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007630 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008686 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009901 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008686 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009901 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012045 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007630 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008101 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012102 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011627 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020863 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009670 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012328 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013182 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009670 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013936 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008101 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008537 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007139 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007322 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007548 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006761 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021178 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007130 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006942 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018183 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007122 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021178 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007130 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006942 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010827 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010471 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009453 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018183 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022078 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007521 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012523 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012523 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008078 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022078 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007521 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008078 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011495 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008537 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007139 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007322 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007548 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006761 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006942 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018183 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018183 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007122 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021178 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007130 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021178 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007130 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010827 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010471 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006942 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009453 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012523 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008078 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012523 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022078 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007521 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022078 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007521 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008078 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011496 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012102 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018571 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017880 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009670 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012912 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015858 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010760 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010198 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009670 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016271 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011627 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008924 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010226 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011137 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013936 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013911 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008804 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006889 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011728 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007701 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006561 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006880 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012102 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010760 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010198 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009670 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015858 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011627 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018571 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017880 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009670 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010226 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008924 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011137 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013936 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013911 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008804 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006889 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011728 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007701 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016271 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012912 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.006442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9438 %
Double Excitation Contribution : 4.0562 %
||T1||/||T2|| : 4.8635
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 | | 0.679028 |
| 7 2 | 1 1 | 7 | | 0.679028 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075756 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5896 %
Double Excitation Contribution : 11.4104 %
||T1||/||T2|| : 2.7864
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 | | 0.651735 |
| 7 2 | 2 1 | 8 | | 0.652119 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.077182 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.077217 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.072566 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.072603 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.072901 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.078226 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.087011 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.086972 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.078178 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.072862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.188244
Printed all double excitations greater than 0.067559
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= 0.504123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494132 13.446008
2 0.506102 13.771746
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= 0.506102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494127 13.445885
2 0.506097 13.771588
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.784238915752638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4348 %
Double Excitation Contribution : 2.5652 %
||T1||/||T2|| : 6.1631
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 | | -0.681203 |
| 7 2 | 1 1 | 7 | | 0.681203 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.006407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0690 %
Double Excitation Contribution : 3.9310 %
||T1||/||T2|| : 4.9435
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 | | 0.679418 |
| 7 2 | 1 1 | 7 | | 0.679418 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072771 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039654
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494155 13.446628
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.796180969847526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4348 %
Double Excitation Contribution : 2.5652 %
||T1||/||T2|| : 6.1631
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 | | -0.681203 |
| 7 2 | 1 1 | 7 | | 0.681203 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012040 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011525 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.012321 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013228 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009665 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007600 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020836 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009665 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007600 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013865 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011998 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007661 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.008658 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009906 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.008658 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009906 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011998 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007661 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008103 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012040 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011525 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020836 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009665 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.012321 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013228 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009665 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013865 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008103 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008506 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007118 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007318 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007520 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006765 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021073 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007129 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006934 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.018038 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.006949 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021073 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007129 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.006934 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010706 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010384 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009402 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018038 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021972 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007501 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012489 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012489 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008067 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021972 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007501 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008067 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011454 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008506 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007118 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007318 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007520 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006765 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.006934 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.018038 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018038 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.006949 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021073 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007129 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021073 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007129 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010706 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010384 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006934 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009402 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012489 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008067 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012489 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021972 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007501 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021972 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007501 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008067 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011454 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012040 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018061 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017908 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009665 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012747 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.015408 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010291 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010301 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009665 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016087 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011525 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.008862 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009954 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011026 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013865 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013707 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008685 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006876 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011594 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.007646 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006543 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012040 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010291 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010301 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009665 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.015408 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011525 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018061 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017908 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009665 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009954 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.008862 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011026 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013865 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013707 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008685 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006876 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011594 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.007646 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016087 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012747 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.006407
*******************************************************************************
--------------------------
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= 0.973931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4566708544 12.4266460756
2 0.4857593223 13.2181835513
3 0.8760441399 23.8383736761
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.833664627247614
@@ 8 2 -108.804576159360806
@@ 8 3 -108.414291341698473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1223 % / 0.5592 %
||T1||/||T2|| : 12.0721
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 | | 0.682568 |
| 7 2 | 1 1 | 7 | | 0.682568 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003994 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003647 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006197 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003899 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006703 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008214 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003899 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003691 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005813 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005813 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003691 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004197 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003994 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007637 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006703 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004250 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008214 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003717 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003647 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006197 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004197 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004308 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003495 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003606 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003888 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010808 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003790 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005347 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005407 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003308 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005592 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005133 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004669 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009032 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003639 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009767 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003629 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005275 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004797 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010754 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003702 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006338 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003950 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004131 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004865 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009794 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003893 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003665 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003989 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005379 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004308 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003495 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003606 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003888 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009032 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005407 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003308 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010808 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005592 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005133 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003790 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004669 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005347 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004797 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006338 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003665 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003639 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009767 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004865 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009794 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003893 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003950 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004131 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010754 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003702 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003989 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003629 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005275 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005379 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004655 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006228 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003351 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010988 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006377 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003678 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004506 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007199 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005066 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004868 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007901 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003588 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005786 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004339 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004444 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005484 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006996 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004208 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006984 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003888 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004387 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003415 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005847 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003970 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003310 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003468 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004655 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006228 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003351 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007637 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005066 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004250 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004868 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003717 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004506 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007199 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003588 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005786 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010988 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006377 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004444 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004339 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005484 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006996 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004208 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006984 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003888 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004387 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003415 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005847 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003970 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003468 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007901 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003678 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7938 %
Double Excitation Contribution (+/-): 0.1523 % / 1.0539 %
||T1||/||T2|| : 9.0501
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 | | 0.685542 |
| 7 2 | 1 1 | 7 | | -0.685542 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038877 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2694 %
Double Excitation Contribution (+/-): 0.7612 % / 95.9694 %
||T1||/||T2|| : 0.1838
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 | | 0.130703 |
| 8 1 | 1 2 | 4 | | -0.119256 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660604 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.036163
Printed all double excitations greater than 0.196703
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= 0.876044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456919 12.433392
2 0.486162 13.229147
3 0.878569 23.907082
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= 0.878569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456914 12.433261
2 0.486155 13.228958
3 0.878509 23.905445
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.411826525067610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3204 %
Double Excitation Contribution (+/-): 0.1219 % / 0.5578 %
||T1||/||T2|| : 12.0887
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 | | 0.682570 |
| 7 2 | 1 1 | 7 | | 0.682570 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003988 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003644 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006199 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003896 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006693 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008210 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003896 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003693 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005805 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004563 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005805 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003395 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004563 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003693 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004198 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003988 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007598 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006693 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004241 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008210 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003709 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003644 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006199 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004198 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004303 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003605 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003886 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003397 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010795 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003600 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003789 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005337 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005399 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005581 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005126 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004666 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009016 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003618 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009744 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003618 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005268 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004795 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010741 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003699 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006333 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003947 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004126 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004853 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009779 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003887 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003661 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003988 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005375 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004303 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003605 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003886 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003397 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009016 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005399 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010795 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003600 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005581 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005126 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003789 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004666 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005337 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004795 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006333 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003661 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003618 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009744 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004853 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009779 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003887 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003947 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004126 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010741 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003699 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003988 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003618 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005268 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005375 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004650 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006220 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003348 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010946 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006378 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003661 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004476 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007171 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005032 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004871 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004950 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007879 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003582 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005777 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004336 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004428 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005477 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006988 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006971 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003876 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004370 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003413 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005831 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003965 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003308 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003466 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004650 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006220 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003348 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007598 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005032 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004241 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004871 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003709 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004950 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004476 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007171 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003582 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005777 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010946 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006378 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004428 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004336 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005477 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006988 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006971 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003876 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004370 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003413 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005831 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003965 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003466 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007879 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003395 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003661 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution (+/-): 0.1518 % / 1.0461 %
||T1||/||T2|| : 9.0820
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 | | 0.685559 |
| 7 2 | 1 1 | 7 | | -0.685559 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038538 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3164 %
Double Excitation Contribution (+/-): 0.7576 % / 95.9260 %
||T1||/||T2|| : 0.1852
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 | | 0.131983 |
| 8 1 | 1 2 | 4 | | -0.119777 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.660358 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.660358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.036422
Printed all double excitations greater than 0.196656
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= 0.486155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457768 12.456494
2 0.487532 13.266407
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= 0.487532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457766 12.456438
2 0.487529 13.266329
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.802806854141622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3273 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5524 %
||T1||/||T2|| : 12.1511
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 | | 0.682524 |
| 7 2 | 1 1 | 7 | | 0.682524 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8301 %
Double Excitation Contribution (+/-): 0.1498 % / 1.0201 %
||T1||/||T2|| : 9.1913
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 | | 0.685612 |
| 7 2 | 1 1 | 7 | | -0.685612 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037416 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457810 12.457650
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.832525270886592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3273 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5524 %
||T1||/||T2|| : 12.1511
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 | | 0.682524 |
| 7 2 | 1 1 | 7 | | 0.682524 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003973 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003646 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006210 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003890 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006655 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008197 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003890 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003701 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005778 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004561 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005778 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003390 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004561 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003701 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004196 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003973 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007449 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006655 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008197 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003685 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003646 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004196 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004295 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003482 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003603 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003877 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003396 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010749 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003598 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003781 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.005276 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005379 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003309 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005537 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005094 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004653 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008955 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003536 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009626 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003584 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005228 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004792 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010691 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003687 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.006319 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003940 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004105 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004811 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009720 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003868 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003651 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003982 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005360 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004295 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003482 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003603 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003877 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003396 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008955 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005379 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003309 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010749 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003598 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005537 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005094 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003781 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004653 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.005276 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004792 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.006319 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003651 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003536 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009626 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004811 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009720 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003868 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003940 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004105 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010691 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003687 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003982 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003584 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005228 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005360 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004633 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006194 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.003344 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010766 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006386 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003626 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.004358 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.007035 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004899 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004885 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004948 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007815 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003562 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005734 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.004316 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004357 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005444 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006958 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004140 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006900 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003840 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004334 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003408 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005783 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003949 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003300 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003464 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004633 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006194 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.003344 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007449 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004899 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004885 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003685 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004948 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.004358 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.007035 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003562 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005734 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010766 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006386 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004357 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.004316 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005444 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006958 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004140 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006900 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003840 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004334 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003408 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005783 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003949 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003464 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007815 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003390 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003626 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9270792055
Total MP2 energy: -109.2689910505
Total CC2 energy: -109.2723982565
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6980721 | 18.99551 | 153209.120 | 95.31 |
| ^1Ag | 2 | 0.7869194 | 21.41317 | 172708.842 | 96.91 |
| ^1Ag | 3 | 0.8166298 | 22.22163 | 179229.532 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6430720 | 17.49888 | 141137.980 | 98.80 |
| ^3Ag | 2 | 0.7368195 | 20.04988 | 161713.182 | 99.02 |
| ^3Ag | 3 | 0.8076031 | 21.97600 | 177248.401 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 |
| ^1B3u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 |
| ^1B3u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 |
| ^3B3u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 |
| ^3B3u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5626301 | 15.30994 | 123483.034 | 94.77 |
| ^1B2u | 2 | 0.7516027 | 20.45215 | 164957.729 | 95.74 |
| ^1B2u | 3 | 0.7767298 | 21.13589 | 170472.495 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4630418 | 12.60001 | 101625.920 | 98.86 |
| ^3B2u | 2 | 0.7270116 | 19.78299 | 159560.596 | 98.83 |
| ^3B2u | 3 | 0.7678706 | 20.89482 | 168528.122 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8457274 | 23.01341 | 185615.706 | 97.25 |
| ^1B1g | 2 | 0.8498620 | 23.12592 | 186523.152 | 97.41 |
| ^1B1g | 3 | 1.2133326 | 33.01646 | 266295.716 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8317880 | 22.63410 | 182556.354 | 99.25 |
| ^3B1g | 2 | 0.8508781 | 23.15357 | 186746.158 | 99.16 |
| ^3B1g | 3 | 1.2016750 | 32.69924 | 263737.169 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5204587 | 14.16240 | 114227.485 | 97.90 |
| ^1B1u | 2 | 0.6700006 | 18.23164 | 147048.133 | 97.03 |
| ^1B1u | 3 | 0.7193426 | 19.57431 | 157877.454 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4265135 | 11.60602 | 93608.892 | 99.53 |
| ^3B1u | 2 | 0.4671975 | 12.71309 | 102537.996 | 99.51 |
| ^3B1u | 3 | 0.6755842 | 18.38358 | 148273.583 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 |
| ^1B2g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 |
| ^1B2g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 |
| ^3B2g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 |
| ^3B2g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4385471 | 11.93347 | 96249.956 | 95.91 |
| ^1B3g | 2 | 0.8293837 | 22.56868 | 182028.686 | 95.20 |
| ^1B3g | 3 | 0.8334489 | 22.67930 | 182920.895 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3854427 | 10.48843 | 84594.888 | 99.00 |
| ^3B3g | 2 | 0.8082142 | 21.99263 | 177382.508 | 98.84 |
| ^3B3g | 3 | 0.8327407 | 22.66003 | 182765.456 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5039255 | 13.71251 | 110598.871 | 98.22 |
| ^1Au | 2 | 0.5204587 | 14.16240 | 114227.477 | 97.90 |
| ^1Au | 3 | 1.0580026 | 28.78972 | 232204.733 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4671982 | 12.71311 | 102538.157 | 99.51 |
| ^3Au | 2 | 0.5032524 | 13.69419 | 110451.134 | 99.35 |
| ^3Au | 3 | 1.0429776 | 28.38086 | 228907.123 | 98.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5743261373
2 ^1Ag -108.4854788617
3 ^1Ag -108.4557684161
1 ^3Ag -108.6293262969
2 ^3Ag -108.5355787778
3 ^3Ag -108.4647951107
1 ^1B3u -108.7097681509
2 ^1B3u -108.5207955320
3 ^1B3u -108.4956684120
1 ^3B3u -108.8093564922
2 ^3B3u -108.5453866828
3 ^3B3u -108.5045276267
1 ^1B2u -108.7097681509
2 ^1B2u -108.5207955320
3 ^1B2u -108.4956684120
1 ^3B2u -108.8093564922
2 ^3B2u -108.5453866828
3 ^3B2u -108.5045276267
1 ^1B1g -108.4266708626
2 ^1B1g -108.4225362337
3 ^1B1g -108.0590656887
1 ^3B1g -108.4406102960
2 ^3B1g -108.4215201467
3 ^3B1g -108.0707232846
1 ^1B1u -108.7519395363
2 ^1B1u -108.6023976565
3 ^1B1u -108.5530556407
1 ^3B1u -108.8458847568
2 ^3B1u -108.8052007643
3 ^3B1u -108.5968140977
1 ^1B2g -108.8338511830
2 ^1B2g -108.4430145307
3 ^1B2g -108.4389493274
1 ^3B2g -108.8869555822
2 ^3B2g -108.4641840737
3 ^3B2g -108.4396575580
1 ^1B3g -108.8338511830
2 ^1B3g -108.4430145307
3 ^1B3g -108.4389493274
1 ^3B3g -108.8869555822
2 ^3B3g -108.4641840737
3 ^3B3g -108.4396575580
1 ^1Au -108.7684727182
2 ^1Au -108.7519395721
3 ^1Au -108.2143956354
1 ^3Au -108.8052000317
2 ^3Au -108.7691458578
3 ^3Au -108.2294206546
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.2723982565
Total CCSD energy: -109.2758544249
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6996717 | 19.03903 | 153560.178 | 94.26 |
| ^1Ag | 2 | 0.7796035 | 21.21409 | 171103.189 | 94.83 |
| ^1Ag | 3 | 0.8284741 | 22.54393 | 181829.046 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6430553 | 17.49843 | 141134.328 | 98.68 |
| ^3Ag | 2 | 0.7343180 | 19.98181 | 161164.175 | 98.72 |
| ^3Ag | 3 | 0.8036421 | 21.86821 | 176379.060 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 |
| ^1B3u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 |
| ^1B3u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 |
| ^3B3u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 |
| ^3B3u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5533086 | 15.05629 | 121437.193 | 91.08 |
| ^1B2u | 2 | 0.7509760 | 20.43510 | 164820.189 | 94.48 |
| ^1B2u | 3 | 0.7685799 | 20.91412 | 168683.794 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4590383 | 12.49107 | 100747.263 | 98.52 |
| ^3B2u | 2 | 0.7252420 | 19.73484 | 159172.218 | 98.69 |
| ^3B2u | 3 | 0.7586526 | 20.64399 | 166505.000 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8333451 | 22.67647 | 182898.102 | 95.42 |
| ^1B1g | 2 | 0.8376978 | 22.79492 | 183853.413 | 95.77 |
| ^1B1g | 3 | 0.9526791 | 25.92372 | 209088.893 | 2.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8208203 | 22.33566 | 180149.234 | 98.86 |
| ^3B1g | 2 | 0.8382923 | 22.81109 | 183983.899 | 98.68 |
| ^3B1g | 3 | 0.9293392 | 25.28861 | 203966.378 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5103576 | 13.88754 | 112010.537 | 96.61 |
| ^1B1u | 2 | 0.6661621 | 18.12719 | 146205.682 | 95.75 |
| ^1B1u | 3 | 0.7248100 | 19.72308 | 159077.399 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4155541 | 11.30780 | 91203.573 | 99.42 |
| ^3B1u | 2 | 0.4591150 | 12.49316 | 100764.102 | 99.39 |
| ^3B1u | 3 | 0.6742890 | 18.34834 | 147989.329 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 |
| ^1B2g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 |
| ^1B2g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 |
| ^3B2g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 |
| ^3B2g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4363913 | 11.87481 | 95776.825 | 94.49 |
| ^1B3g | 2 | 0.8254270 | 22.46101 | 181160.280 | 94.53 |
| ^1B3g | 3 | 0.8280211 | 22.53160 | 181729.616 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3832131 | 10.42776 | 84105.545 | 98.82 |
| ^3B3g | 2 | 0.8041578 | 21.88225 | 176492.228 | 98.59 |
| ^3B3g | 3 | 0.8245781 | 22.43791 | 180973.967 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4971513 | 13.52817 | 109112.091 | 97.62 |
| ^1Au | 2 | 0.5103577 | 13.88754 | 112010.570 | 96.61 |
| ^1Au | 3 | 1.0426713 | 28.37253 | 228839.898 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4591158 | 12.49318 | 100764.261 | 99.39 |
| ^3Au | 2 | 0.4918914 | 13.38505 | 107957.686 | 99.01 |
| ^3Au | 3 | 0.9739307 | 26.50200 | 213753.078 | 6.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5761827639
2 ^1Ag -108.4962509254
3 ^1Ag -108.4473803250
1 ^3Ag -108.6327991040
2 ^3Ag -108.5415364078
3 ^3Ag -108.4722122908
1 ^1B3u -108.7225458548
2 ^1B3u -108.5248783786
3 ^1B3u -108.5072745005
1 ^3B3u -108.8168161159
2 ^3B3u -108.5506124301
3 ^3B3u -108.5172018168
1 ^1B2u -108.7225458548
2 ^1B2u -108.5248783786
3 ^1B2u -108.5072745005
1 ^3B2u -108.8168161159
2 ^3B2u -108.5506124301
3 ^3B2u -108.5172018168
1 ^1B1g -108.4425093458
2 ^1B1g -108.4381566289
3 ^1B1g -108.3231753236
1 ^3B1g -108.4550341104
2 ^3B1g -108.4375620904
3 ^3B1g -108.3465152194
1 ^1B1u -108.7654968607
2 ^1B1u -108.6096923160
3 ^1B1u -108.5510444563
1 ^3B1u -108.8603003650
2 ^3B1u -108.8167393927
3 ^3B1u -108.6015654201
1 ^1B2g -108.8394630978
2 ^1B2g -108.4504274493
3 ^1B2g -108.4478333625
1 ^3B2g -108.8926413638
2 ^3B2g -108.4716966590
3 ^3B2g -108.4512763517
1 ^1B3g -108.8394630978
2 ^1B3g -108.4504274493
3 ^1B3g -108.4478333625
1 ^3B3g -108.8926413638
2 ^3B3g -108.4716966590
3 ^3B3g -108.4512763517
1 ^1Au -108.7787031520
2 ^1Au -108.7654967129
3 ^1Au -108.2331831225
1 ^3Au -108.8167386676
2 ^3Au -108.7839630111
3 ^3Au -108.3019237299
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.2758544249
Total CC3 energy: -109.2903354816
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6963211 | 18.94786 | 152824.808 | 92.57 |
| ^1Ag | 2 | 0.7761159 | 21.11919 | 170337.747 | 93.58 |
| ^1Ag | 3 | 0.8235587 | 22.41017 | 180750.241 | 86.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6402667 | 17.42254 | 140522.302 | 98.36 |
| ^3Ag | 2 | 0.7322627 | 19.92588 | 160713.080 | 98.40 |
| ^3Ag | 3 | 0.7985758 | 21.73035 | 175267.127 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 |
| ^1B3u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 |
| ^1B3u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 |
| ^3B3u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 |
| ^3B3u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5497073 | 14.95830 | 120646.813 | 87.86 |
| ^1B2u | 2 | 0.7481532 | 20.35828 | 164200.647 | 92.73 |
| ^1B2u | 3 | 0.7613601 | 20.71766 | 167099.233 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4585309 | 12.47726 | 100635.907 | 98.11 |
| ^3B2u | 2 | 0.7222757 | 19.65412 | 158521.198 | 98.36 |
| ^3B2u | 3 | 0.7533166 | 20.49879 | 165333.873 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8269745 | 22.50312 | 181499.932 | 94.09 |
| ^1B1g | 2 | 0.8312289 | 22.61889 | 182433.658 | 94.62 |
| ^1B1g | 3 | 0.8507507 | 23.15010 | 186718.189 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8149753 | 22.17660 | 178866.393 | 98.51 |
| ^3B1g | 2 | 0.8250546 | 22.45088 | 181078.562 | 2.74 |
| ^3B1g | 3 | 0.8320169 | 22.64033 | 182606.606 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5060959 | 13.77157 | 111075.210 | 96.07 |
| ^1B1u | 2 | 0.6562125 | 17.85645 | 144021.996 | 95.05 |
| ^1B1u | 3 | 0.7201138 | 19.59529 | 158046.703 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4154702 | 11.30552 | 91185.170 | 99.36 |
| ^3B1u | 2 | 0.4578214 | 12.45795 | 100480.187 | 99.33 |
| ^3B1u | 3 | 0.6710741 | 18.26085 | 147283.737 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 |
| ^1B2g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 |
| ^1B2g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 |
| ^3B2g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 |
| ^3B2g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4348669 | 11.83333 | 95442.249 | 93.22 |
| ^1B3g | 2 | 0.8178663 | 22.25528 | 179500.913 | 93.70 |
| ^1B3g | 3 | 0.8259315 | 22.47474 | 181271.018 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3818763 | 10.39138 | 83812.166 | 98.58 |
| ^3B3g | 2 | 0.8000585 | 21.77070 | 175592.533 | 98.25 |
| ^3B3g | 3 | 0.8199458 | 22.31186 | 179957.305 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4941545 | 13.44663 | 108454.378 | 97.43 |
| ^1Au | 2 | 0.5060966 | 13.77159 | 111075.356 | 96.07 |
| ^1Au | 3 | 1.0324695 | 28.09492 | 226600.862 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4578102 | 12.45765 | 100477.726 | 99.33 |
| ^3Au | 2 | 0.4875286 | 13.26633 | 107000.165 | 98.83 |
| ^3Au | 3 | 0.8785090 | 23.90544 | 192810.428 | 3.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5940144137
2 ^1Ag -108.5142195936
3 ^1Ag -108.4667767771
1 ^3Ag -108.6500687588
2 ^3Ag -108.5580728046
3 ^3Ag -108.4917596828
1 ^1B3u -108.7406281483
2 ^1B3u -108.5421822779
3 ^1B3u -108.5289753475
1 ^3B3u -108.8318045465
2 ^3B3u -108.5680597527
3 ^3B3u -108.5370189212
1 ^1B2u -108.7406281483
2 ^1B2u -108.5421822779
3 ^1B2u -108.5289753475
1 ^3B2u -108.8318045465
2 ^3B2u -108.5680597527
3 ^3B2u -108.5370189212
1 ^1B1g -108.4633609353
2 ^1B1g -108.4591065657
3 ^1B1g -108.4395848087
1 ^3B1g -108.4753602230
2 ^3B1g -108.4652808406
3 ^3B1g -108.4583185561
1 ^1B1u -108.7842395799
2 ^1B1u -108.6341229778
3 ^1B1u -108.5702217111
1 ^3B1u -108.8748652734
2 ^3B1u -108.8325140582
3 ^3B1u -108.6192613907
1 ^1B2g -108.8554685956
2 ^1B2g -108.4724691363
3 ^1B2g -108.4644039423
1 ^3B2g -108.9084591506
2 ^3B2g -108.4902770253
3 ^3B2g -108.4703896618
1 ^1B3g -108.8554685956
2 ^1B3g -108.4724691363
3 ^1B3g -108.4644039423
1 ^3B3g -108.9084591506
2 ^3B3g -108.4902770253
3 ^3B3g -108.4703896618
1 ^1Au -108.7961809698
2 ^1Au -108.7842389158
3 ^1Au -108.2578659744
1 ^3Au -108.8325252709
2 ^3Au -108.8028068541
3 ^3Au -108.4118265251
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5581.084 1314.884
Date and time (Linux) : Wed Oct 9 09:44:18 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 33 minutes 2 seconds
Total wall time used in DALTON: 21 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 09:44:18 2019
Host name : nazare089.cluster
Reference in New Issue View Git Blame Copy Permalink