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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:20:05 2019
Host name : nazare090.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.80000000 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 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 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: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:20:05 2019
Host name : nazare090.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 -108.053910846 4.26D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989722
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.657933101 1.05D+00 -6.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.961790
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.693495172 1.66D-01 -3.56D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974573
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.695540724 3.58D-02 -2.05D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974140
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.695657014 3.99D-03 -1.16D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974350
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.695658641 4.18D-04 -1.63D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974344
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.695658657 6.97D-05 -1.57D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974348
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.695658657 7.18D-06 -5.78D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974348
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.695658657 4.27D-07 -4.60D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.695658657264 4.27D-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 -15.59684788 -1.64124953 -0.65322351 0.42571632 0.51174906
1.04794811 1.52584999 2.00039014 3.31974686 3.95284001
4.34816646 4.86880896 5.88383660 8.52604716 10.12307633
11.92415066
2 B3u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
4.33480543 5.35729572 5.92527706
3 B2u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
4.33480543 5.35729572 5.92527706
4 B1g 1.04794811 3.95284001 4.86880896
5 B1u -15.57299547 -0.68774595 0.43274584 0.78683896 1.50879705
1.61013780 2.00457042 3.07789683 4.70512439 4.85347984
5.59209733 6.05533855 6.46920987 11.87553478 12.24342948
44.95907402
6 B2g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
4.69364969 6.76709669 8.27620693
7 B3g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
4.69364969 6.76709669 8.27620693
8 Au 1.61013780 4.85347984 6.05533855
E(LUMO) : 0.29306235 au (symmetry 7)
- E(HOMO) : -0.65322351 au (symmetry 1)
------------------------------------------
gap : 0.94628586 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.695658657264
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.320658657264
@ Final gradient norm: 0.000000426981
Date and time (Linux) : Wed Oct 9 09:20:05 2019
Host name : nazare090.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 0.7026 -0.0511 0.0199 0.0635 0.0526 -0.0000 0.1494
2 N :s -0.0056 0.6255 0.2438 -0.0580 0.1982 0.0000 0.9600
3 N :s 0.0054 -0.0212 -0.0146 -0.5472 0.2076 -0.0000 -1.0263
4 N :s -0.0010 -0.1619 0.2208 2.0700 -0.0360 0.0000 1.2268
5 N :pz -0.0085 -0.5253 0.7655 -0.1625 -0.1869 0.0000 -0.2945
6 N :pz 0.0042 0.1842 -0.1409 -0.1313 -0.5596 -0.0000 0.7968
7 N :pz 0.0033 0.1615 -0.1248 -0.1292 1.7352 -0.0000 -1.2547
8 N :dxx -0.0000 -0.0067 0.0056 -0.0623 0.0012 0.0006 -0.1109
9 N :dyy -0.0000 -0.0067 0.0056 -0.0623 0.0012 -0.0006 -0.1109
10 N :dzz 0.0013 0.0171 -0.0137 -0.0658 0.0264 -0.0000 -0.0832
11 N :dxx 0.0013 -0.0113 -0.0024 -0.3985 0.1083 -0.2843 -0.8046
12 N :dyy 0.0013 -0.0113 -0.0024 -0.3985 0.1083 0.2843 -0.8046
13 N :dzz 0.0009 -0.0105 -0.0043 -0.4700 -0.0872 -0.0000 0.0834
14 N :fxxz 0.0002 -0.0045 0.0019 0.0086 0.0357 0.0005 -0.0215
15 N :fyyz 0.0002 -0.0045 0.0019 0.0086 0.0357 -0.0005 -0.0215
16 N :fzzz -0.0001 -0.0082 0.0048 0.0115 0.0711 -0.0000 -0.1127
Orbital 8 9 10 11 12 13
1 N :s 0.5481 -0.2190 -0.0000 -0.3652 0.0000 1.0431
2 N :s 2.5000 -1.0007 -0.0000 -1.2909 0.0000 3.2308
3 N :s -0.1834 -0.4755 0.0000 1.4144 -0.0000 -1.5771
4 N :s 0.2260 0.9447 0.0000 -0.0231 0.0000 -0.2135
5 N :pz 1.0898 1.8724 -0.0000 -0.4162 0.0000 0.4504
6 N :pz -1.7293 -3.6986 -0.0000 -1.1235 -0.0000 -4.5136
7 N :pz 0.4586 -0.8632 0.0000 0.9827 -0.0000 0.0647
8 N :dxx -0.0623 -0.0297 -0.1822 -0.0403 0.3644 -0.1581
9 N :dyy -0.0623 -0.0297 0.1822 -0.0403 -0.3644 -0.1581
10 N :dzz -0.0836 -0.1224 0.0000 0.3916 -0.0000 -0.4996
11 N :dxx -0.3302 -0.3597 0.1356 0.4572 -0.1314 -0.6045
12 N :dyy -0.3302 -0.3597 -0.1356 0.4572 0.1314 -0.6045
13 N :dzz -1.0265 0.6865 0.0000 -0.4025 -0.0000 -0.0656
14 N :fxxz 0.1081 0.1324 0.2433 0.1047 0.1868 0.6406
15 N :fyyz 0.1081 0.1324 -0.2433 0.1047 -0.1868 0.6406
16 N :fzzz 0.2135 0.3353 0.0000 0.4350 -0.0000 0.6257
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
2 N :px -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
3 N :px -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
4 N :dxz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
5 N :dxz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
6 N :fxxx -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
7 N :fxyy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
8 N :fxzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
Orbital 8
1 N :px 1.5811
2 N :px -2.2106
3 N :px -0.3951
4 N :dxz -0.3628
5 N :dxz 0.4706
6 N :fxxx 0.3800
7 N :fxyy 0.3800
8 N :fxzz -0.3696
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
2 N :py -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
3 N :py -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
4 N :dyz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
5 N :dyz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
6 N :fxxy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
7 N :fyyy -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
8 N :fyzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
Orbital 8
1 N :py 1.5811
2 N :py -2.2106
3 N :py -0.3951
4 N :dyz -0.3628
5 N :dyz 0.4706
6 N :fxxy 0.3800
7 N :fyyy 0.3800
8 N :fyzz -0.3696
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0011 -0.3643 0.7288
2 N :dxy 0.5685 0.2713 -0.2627
3 N :fxyz -0.0009 0.4867 0.3737
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7059 -0.0011 -0.0278 0.0755 0.0602 -0.0000 -0.1985
2 N :s -0.0038 0.5862 -0.3639 0.1124 -0.1900 -0.0000 -1.2188
3 N :s 0.0062 -0.0025 -0.1081 -0.8570 0.0657 0.0000 1.7858
4 N :s -0.0059 0.0333 -11.1354 27.6328 11.7274 -0.0000 -16.3918
5 N :pz -0.0076 0.3800 -0.0666 -0.1618 0.1370 0.0000 -0.6707
6 N :pz 0.0030 -0.0199 0.0023 -1.2824 -0.0214 -0.0000 0.1521
7 N :pz 0.0034 -0.0068 4.6257 -7.8801 -3.9883 0.0000 4.1304
8 N :dxx 0.0001 0.0020 -0.0189 -0.0928 -0.0058 0.0120 0.1953
9 N :dyy 0.0001 0.0020 -0.0189 -0.0928 -0.0058 -0.0120 0.1953
10 N :dzz 0.0015 -0.0013 0.0031 -0.0582 0.0148 0.0000 0.1603
11 N :dxx 0.0015 0.0063 0.0072 -0.8845 -0.3404 -0.5538 1.5758
12 N :dyy 0.0015 0.0063 0.0072 -0.8845 -0.3404 0.5538 1.5758
13 N :dzz 0.0021 -0.0014 -0.1710 -0.5121 0.5008 0.0000 1.3692
14 N :fxxz -0.0000 0.0014 0.0196 0.0329 -0.0410 0.0283 -0.0261
15 N :fyyz -0.0000 0.0014 0.0196 0.0329 -0.0410 -0.0283 -0.0261
16 N :fzzz -0.0004 0.0013 0.0235 0.0088 -0.0520 0.0000 -0.0248
Orbital 8 9 10 11 12
1 N :s -0.2875 -0.2853 -0.0000 -0.0236 -0.0000
2 N :s -1.6846 -0.4912 -0.0000 -0.2116 0.0000
3 N :s 0.2680 3.4366 -0.0000 0.6577 0.0000
4 N :s -9.5178 -5.3398 0.0000 4.2209 -0.0000
5 N :pz 1.9524 1.1178 -0.0000 -0.6304 0.0000
6 N :pz -1.4781 -3.8418 0.0000 -0.7977 -0.0000
7 N :pz 2.4230 0.3741 -0.0000 -0.9992 0.0000
8 N :dxx -0.0489 0.3820 -0.3192 0.0901 -0.3194
9 N :dyy -0.0489 0.3820 0.3192 0.0901 0.3194
10 N :dzz 0.2630 0.4716 -0.0000 -0.0111 0.0000
11 N :dxx 0.6830 1.1796 0.4175 -0.2829 -0.1592
12 N :dyy 0.6830 1.1796 -0.4175 -0.2829 0.1592
13 N :dzz -0.0621 1.9529 -0.0000 0.2749 0.0000
14 N :fxxz 0.1919 0.0142 -0.3155 0.5538 0.5544
15 N :fyyz 0.1919 0.0142 0.3155 0.5538 -0.5544
16 N :fzzz 0.0983 -0.1528 -0.0000 -0.1242 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5579 -0.4464 -0.6870 -3.3867 0.2324 -0.0000 -2.8108
2 N :px -0.0807 -0.4360 -1.9467 6.8177 1.4507 0.0000 11.3909
3 N :px 1.0775 2.0815 -1.3070 0.9521 0.8965 0.0000 0.4556
4 N :dxz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
5 N :dxz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 -0.0000 -2.3484
6 N :fxxx 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
7 N :fxyy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
8 N :fxzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
Orbital 8
1 N :px 1.9084
2 N :px -1.8196
3 N :px 0.0292
4 N :dxz -1.5833
5 N :dxz -0.9867
6 N :fxxx 0.2574
7 N :fxyy 0.2574
8 N :fxzz 1.1491
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5579 -0.4464 -0.6870 -3.3867 0.2324 0.0000 -2.8108
2 N :py -0.0807 -0.4360 -1.9467 6.8177 1.4507 -0.0000 11.3909
3 N :py 1.0775 2.0815 -1.3070 0.9521 0.8965 -0.0000 0.4556
4 N :dyz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
5 N :dyz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 0.0000 -2.3484
6 N :fxxy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
7 N :fyyy 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
8 N :fyzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
Orbital 8
1 N :py 1.9084
2 N :py -1.8196
3 N :py 0.0292
4 N :dyz -1.5833
5 N :dyz -0.9867
6 N :fxxy 0.2574
7 N :fyyy 0.2574
8 N :fyzz 1.1491
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0240 -0.6385 0.6389
2 N :dxy 1.1076 0.8349 0.3184
3 N :fxyz -0.0566 -0.6310 -1.1088
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 09:20:05 2019
Host name : nazare090.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 -15.5968
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5730
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 : -109.0187043967766556
Iter. 1: Coupled cluster CC2 energy : -109.0186557225427322
Iter. 2: Coupled cluster CC2 energy : -109.0206226110285144
Iter. 3: Coupled cluster CC2 energy : -109.0208133031686515
Iter. 4: Coupled cluster CC2 energy : -109.0207797436872283
Iter. 5: Coupled cluster CC2 energy : -109.0207790963553265
Iter. 6: Coupled cluster CC2 energy : -109.0207799152684913
Iter. 7: Coupled cluster CC2 energy : -109.0207798933069796
Iter. 8: Coupled cluster CC2 energy : -109.0207798650359479
Iter. 9: Coupled cluster CC2 energy : -109.0207798666172039
CC2 energy converged to within 0.10D-07 is -109.020779866617
Final 2-norm of the CC vector function: 1.91385004D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total MP2 energy: -109.0187043968
Total CC2 energy: -109.0207798666
+--------------------------------------------+
! 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 0.7186305278 19.5549313977
2 0.7785898400 21.1865072784
3 0.8162228162 22.2105526516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.302149338790016
@@ 1 2 -108.242190026610942
@@ 1 3 -108.204557050453545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7315 %
Double Excitation Contribution : 4.2685 %
||T1||/||T2|| : 4.7358
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 | | 0.950354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.046598 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.074346 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047940 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.074346 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047940 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.048903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9716 %
Double Excitation Contribution : 3.0284 %
||T1||/||T2|| : 5.6587
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 | | 0.202831 |
| 1 1 | 2 2 | 15 | | 0.479472 |
| 2 2 | 1 1 | 27 | | -0.232751 |
| 3 3 | 1 1 | 34 | | -0.232751 |
| 5 5 | 1 1 | 41 | | 0.766398 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.045416 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.052121 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.038653 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042947 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042947 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.038087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5949 %
Double Excitation Contribution : 5.4051 %
||T1||/||T2|| : 4.1834
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 | | 0.798562 |
| 5 5 | 1 1 | 41 | | -0.540300 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.069970 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.069970 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.076619 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.076619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046498
--------------------------
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 0.6545449714 17.8110746983
2 0.7263339048 19.7645509494
3 0.8108022594 22.0630517975
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.366234895261115
@@ 1 2 -108.294445961776134
@@ 1 3 -108.209977607264747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0892 %
Double Excitation Contribution (+/-): 0.3047 % / 0.6060 %
||T1||/||T2|| : 10.4307
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 | | 0.910214 |
| 5 5 | 1 1 | 41 | | 0.319653 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.019566 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.019566 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028336 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019302 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028336 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.2923 % / 0.7464 %
||T1||/||T2|| : 9.7606
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 | | -0.332361 |
| 1 1 | 2 2 | 15 | | 0.615905 |
| 5 5 | 1 1 | 41 | | 0.700481 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.020611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8791 %
Double Excitation Contribution (+/-): 0.6877 % / 1.4332 %
||T1||/||T2|| : 6.7934
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 | | 0.763751 |
| 5 5 | 1 1 | 41 | | -0.597875 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.029500 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.029878 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038319 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.029878 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038319 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036988 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029127
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5968440182 16.2409518923
2 0.7454794682 20.2855282302
3 0.8337669072 22.6879516539
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.423935848432123
@@ 2 2 -108.275300398403687
@@ 2 3 -108.187012959396981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7915
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 | | 0.961033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.095971 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050344 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074906 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047638 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.048849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1098 %
Double Excitation Contribution : 3.8902 %
||T1||/||T2|| : 4.9704
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 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067497 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.044774 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068434 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0277 %
Double Excitation Contribution : 2.9723 %
||T1||/||T2|| : 5.7135
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 | | 0.979507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.035044 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070566 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053053 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.035205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034481
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4980490829 13.5526049502
2 0.7265945570 19.7716436560
3 0.8200145582 22.3137312012
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.522730783718629
@@ 2 2 -108.294185309595264
@@ 2 3 -108.200765308408307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.2382 % / 0.6894 %
||T1||/||T2|| : 10.3347
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 | | 0.962818 |
| 6 5 | 2 1 | 32 | | -0.238903 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023575 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020240 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023653 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033580 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021982 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.3373 % / 0.8100 %
||T1||/||T2|| : 9.2823
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 | | 0.208911 |
| 2 1 | 1 2 | 8 | | 0.964185 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026127 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.022310 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033151 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032964 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.2808 % / 0.6948 %
||T1||/||T2|| : 10.0745
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 | | 0.961722 |
| 2 1 | 1 2 | 8 | | -0.211553 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024634 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5968440182 16.2409518923
2 0.7454794682 20.2855282302
3 0.8337669072 22.6879516539
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.423935848432123
@@ 3 2 -108.275300398403672
@@ 3 3 -108.187012959396981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7915
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 | | 0.961033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074906 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047638 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.095971 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050344 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.048849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1098 %
Double Excitation Contribution : 3.8902 %
||T1||/||T2|| : 4.9704
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 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.068434 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.044723 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067497 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0277 %
Double Excitation Contribution : 2.9723 %
||T1||/||T2|| : 5.7135
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 | | 0.979507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070566 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.035205 |
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.035044 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034481
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4980490829 13.5526049502
2 0.7265945570 19.7716436560
3 0.8200145582 22.3137312012
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.522730783718615
@@ 3 2 -108.294185309595250
@@ 3 3 -108.200765308408307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.2382 % / 0.6894 %
||T1||/||T2|| : 10.3347
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 | | 0.962818 |
| 7 5 | 2 1 | 32 | | -0.238903 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033580 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021982 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023575 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020240 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023190 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.3373 % / 0.8100 %
||T1||/||T2|| : 9.2823
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 | | 0.208911 |
| 3 1 | 1 2 | 8 | | 0.964185 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026127 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.022310 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.032964 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021588 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.2808 % / 0.6948 %
||T1||/||T2|| : 10.0745
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 | | 0.961722 |
| 3 1 | 1 2 | 8 | | -0.211553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024634 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8789001344 23.9160892407
2 0.8828365218 24.0232037903
3 1.2235496079 33.2944784802
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.141879732168860
@@ 4 2 -108.137943344779373
@@ 4 3 -107.797230258730110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3398 %
Double Excitation Contribution : 2.6602 %
||T1||/||T2|| : 6.0490
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 | | 0.696604 |
| 3 2 | 1 1 | 7 | | 0.696604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042135 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039405 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039405 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4625 %
Double Excitation Contribution : 2.5375 %
||T1||/||T2|| : 6.1975
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 | | -0.697057 |
| 3 2 | 1 1 | 7 | | 0.697057 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036791 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036791 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036791 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0786
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 | | 0.979589 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.040846 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.055081 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.064792 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.042829 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.064792 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.042829 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8646409250 23.5280764141
2 0.8840707860 24.0567898279
3 1.2084136222 32.8826073571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.156138941608233
@@ 4 2 -108.136709080572629
@@ 4 3 -107.812366244460733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2495 %
Double Excitation Contribution (+/-): 0.1886 % / 0.5618 %
||T1||/||T2|| : 11.5001
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 | | 0.702827 |
| 3 2 | 1 1 | 7 | | 0.702827 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006878 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005006 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005203 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007848 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004385 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004759 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005181 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008532 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005466 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009328 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.004514 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005203 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007848 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004759 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004385 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005006 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006878 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004720 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007319 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009449 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007319 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004720 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008503 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010562 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005181 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008532 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009328 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005466 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.004514 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008503 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010562 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.003629 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003766 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005404 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003636 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004216 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006380 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.003816 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016964 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004839 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005011 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004345 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005118 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015595 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006852 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.012190 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010038 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011485 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.003924 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005445 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006195 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008384 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005841 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.009400 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.012672 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005422 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.006861 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004909 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003745 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006852 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.012190 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010038 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011485 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.003924 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004345 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005118 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.003629 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003766 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005445 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006195 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009400 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.012672 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005422 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006861 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004909 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003745 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004839 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005011 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005404 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003636 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004216 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006380 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.003816 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015595 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005841 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016964 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008384 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.003486 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008487 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004281 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003486 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003509 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008487 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004281 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003509 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004176 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004176 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006856 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007418 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004597 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009334 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005592 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.003630 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006856 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009334 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005592 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.007418 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004597 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.003630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.003465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.1952 % / 0.6354 %
||T1||/||T2|| : 10.9269
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 | | -0.703152 |
| 3 2 | 1 1 | 7 | | 0.703152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019957 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.2806 % / 0.7612 %
||T1||/||T2|| : 9.7464
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 | | 0.990627 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.022474 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.022474 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.031791 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021212 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.031791 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021212 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.021962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020413
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6318953425 17.1947469461
2 0.7061609815 19.2156177812
3 0.7350475852 20.0016622548
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.388884524086890
@@ 5 2 -108.314618885134081
@@ 5 3 -108.285732281368340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8586 %
Double Excitation Contribution : 2.1414 %
||T1||/||T2|| : 6.7601
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 | | -0.682037 |
| 7 3 | 1 1 | 37 | | 0.682037 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033836 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7776 %
Double Excitation Contribution : 3.2224 %
||T1||/||T2|| : 5.4803
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 | | 0.637529 |
| 5 1 | 1 2 | 15 | | 0.499618 |
| 6 2 | 1 1 | 29 | | 0.383464 |
| 7 3 | 1 1 | 37 | | 0.383464 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.036608 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.055327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1730 %
Double Excitation Contribution : 4.8270 %
||T1||/||T2|| : 4.4403
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 | | -0.510062 |
| 1 5 | 2 1 | 46 | | 0.205850 |
| 5 1 | 1 2 | 15 | | 0.783392 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049421 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.056452 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065642 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.053079 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.053079 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065642 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043941
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5445378384 14.8176283378
2 0.5841952889 15.8967624588
3 0.6755952563 18.3838820890
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.476242028207821
@@ 5 2 -108.436584577756335
@@ 5 3 -108.345184610337668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5196 %
Double Excitation Contribution (+/-): 0.1481 % / 0.3323 %
||T1||/||T2|| : 14.3928
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 | | 0.663447 |
| 6 2 | 2 1 | 30 | | -0.216788 |
| 7 3 | 1 1 | 37 | | 0.663447 |
| 7 3 | 2 1 | 38 | | -0.216788 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004620 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009830 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004477 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003622 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003759 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003515 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005824 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003468 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003915 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004074 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004605 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006805 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003597 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004947 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006644 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.002968 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004164 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.002800 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003301 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012091 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003676 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003468 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003915 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004074 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004605 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004947 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006644 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.002968 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004164 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.002800 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003301 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006805 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003597 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003367 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005663 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009830 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008205 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004477 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006014 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003989 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003755 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003454 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012091 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004620 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003676 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005824 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003622 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003759 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003627 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004176 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003627 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004176 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003148 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003026 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002848 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.002920 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006187 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006187 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008108 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003503 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008108 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003503 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.002920 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004549 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004220 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003022 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003765 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003060 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.007621 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005447 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003403 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003151 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004850 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005855 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002978 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007621 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002978 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007136 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003060 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003960 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003258 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003148 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003026 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002848 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008108 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003503 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.002920 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006187 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.002920 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008108 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003503 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004549 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004220 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003022 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006187 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007621 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002978 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003060 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003765 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007136 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003060 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005447 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003403 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003151 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004850 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005855 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007621 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.002978 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003960 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003258 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003915 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003915 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005663 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008205 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006014 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003989 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003755 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003454 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.002772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4915 %
Double Excitation Contribution (+/-): 0.1309 % / 0.3776 %
||T1||/||T2|| : 13.9881
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 | | -0.676278 |
| 7 3 | 1 1 | 37 | | 0.676278 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.002937 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.002937 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004798 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007492 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010011 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003967 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005779 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004537 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007275 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004613 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004126 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004943 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003288 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003917 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003697 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004098 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004176 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003352 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003853 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005554 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003133 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003564 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005562 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.007465 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003171 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004385 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.003195 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003436 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012631 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003889 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003231 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003697 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004098 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004176 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003352 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005562 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007465 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003171 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004385 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.003195 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003436 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003853 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005554 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003133 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003564 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003917 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003231 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008998 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007492 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003609 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010011 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004931 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007275 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004123 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004613 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004126 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003967 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012631 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004798 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003889 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004943 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005779 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004537 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003288 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004117 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003249 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003074 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002899 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005969 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008176 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003613 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005244 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003342 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004729 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004342 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003116 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003870 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003345 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003022 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004761 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007268 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005359 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004597 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003067 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002926 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002862 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004947 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006269 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002997 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003477 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003784 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003238 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004117 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003249 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003074 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002899 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005244 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003342 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005969 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008176 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003613 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004729 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004342 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003116 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003477 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003870 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003106 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004761 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003345 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003022 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005359 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004597 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002862 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004947 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006269 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002997 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007268 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003067 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002926 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003784 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003238 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004123 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004235 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003635 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003542 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003414 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004249 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004123 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004235 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003635 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008998 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003609 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004931 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004123 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003542 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003414 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.002852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2996 %
Double Excitation Contribution (+/-): 0.1974 % / 0.5030 %
||T1||/||T2|| : 11.9071
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 | | 0.557618 |
| 1 5 | 2 1 | 46 | | 0.253229 |
| 5 1 | 1 2 | 15 | | 0.758361 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.019615 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.019615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016738
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131743753 13.9641850919
2 0.7852206163 21.3669398795
3 0.8890649612 24.1926882458
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.507605491357580
@@ 6 2 -108.235559250326077
@@ 6 3 -108.131714905454004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2735 %
Double Excitation Contribution : 3.7265 %
||T1||/||T2|| : 5.0828
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 | | 0.958205 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.086691 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043801 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066704 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047004 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0422 %
Double Excitation Contribution : 3.9578 %
||T1||/||T2|| : 4.9261
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 | | 0.974356 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045613 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.071932 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.071431 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046085 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063039 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.049865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5727 %
Double Excitation Contribution : 3.4273 %
||T1||/||T2|| : 5.3083
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 | | 0.976007 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062326 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055394 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064341 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037026
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577485341 12.4559712319
2 0.7758152103 21.1110057643
3 0.8796574293 23.9366962821
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.563031332554019
@@ 6 2 -108.244964656284807
@@ 6 3 -108.141122437308468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2495 % / 0.6522 %
||T1||/||T2|| : 10.4837
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 | | 0.963591 |
| 6 1 | 2 2 | 10 | | -0.238848 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021727 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021110 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031913 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019370 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021673 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.3065 % / 0.8372 %
||T1||/||T2|| : 9.2971
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 | | 0.976315 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022150 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.024501 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034853 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.027106 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034684 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022512 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3252 % / 0.8013 %
||T1||/||T2|| : 9.3686
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 | | 0.974532 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032193 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027367 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023568 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029000 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131743753 13.9641850919
2 0.7852206163 21.3669398795
3 0.8890649612 24.1926882458
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.507605491357580
@@ 7 2 -108.235559250326077
@@ 7 3 -108.131714905454018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2735 %
Double Excitation Contribution : 3.7265 %
||T1||/||T2|| : 5.0828
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 | | 0.958205 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066704 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047004 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.086691 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043801 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0422 %
Double Excitation Contribution : 3.9578 %
||T1||/||T2|| : 4.9261
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 | | 0.974356 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046085 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.071431 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063039 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.071932 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045613 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.049865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5727 %
Double Excitation Contribution : 3.4273 %
||T1||/||T2|| : 5.3083
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 | | 0.976007 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058599 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055394 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062326 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037026
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577485341 12.4559712319
2 0.7758152103 21.1110057643
3 0.8796574293 23.9366962821
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.563031332554004
@@ 7 2 -108.244964656284807
@@ 7 3 -108.141122437308468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2495 % / 0.6522 %
||T1||/||T2|| : 10.4837
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 | | 0.963591 |
| 7 1 | 2 2 | 10 | | -0.238848 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021649 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031913 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019370 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021727 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021110 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.3065 % / 0.8372 %
||T1||/||T2|| : 9.2971
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 | | 0.976315 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022512 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.027106 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034684 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.024501 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034853 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022150 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3252 % / 0.8013 %
||T1||/||T2|| : 9.3686
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 | | 0.974532 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029000 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025904 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027367 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032193 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6191129022 16.8469190498
2 0.6318951765 17.1947424276
3 1.1352449494 30.8915864913
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.401666964465804
@@ 8 2 -108.388884690137914
@@ 8 3 -107.885534917187726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1662 %
Double Excitation Contribution : 1.8338 %
||T1||/||T2|| : 7.3164
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 | | -0.678974 |
| 7 2 | 1 1 | 7 | | 0.678975 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008579 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007429 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011539 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007114 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.005970 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016250 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007114 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.005970 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008648 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.006897 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008220 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009924 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009924 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.006897 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008220 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007924 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008580 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007429 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016250 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007114 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011539 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007114 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008648 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007924 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008423 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005744 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006619 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006387 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005942 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017200 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007345 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005427 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013225 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.005627 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017200 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007345 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005427 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009863 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009095 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006445 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013225 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015779 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006121 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009416 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009416 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006172 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.015779 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006121 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006172 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007900 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008423 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005744 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006619 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006387 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005942 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005427 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013225 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013225 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.005627 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017200 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007345 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017200 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007345 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009863 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009095 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005427 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006446 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009416 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006172 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009416 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.015779 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006121 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015779 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006121 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006172 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007900 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008580 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.023691 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011945 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.005731 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007114 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.010103 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.006257 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.015820 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018419 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007234 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006871 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007114 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011968 |
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | -0.005493 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007429 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.008991 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007308 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012389 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009287 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.008648 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011566 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007674 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005821 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010492 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006822 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005725 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005518 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008580 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018418 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007233 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006872 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007114 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.006258 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.015820 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007429 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.023690 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011945 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.005731 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007114 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012389 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.008991 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007308 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009287 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.008648 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011566 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007674 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005821 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010492 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006822 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005518 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011968 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.010103 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005725 |
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | 0.005493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.005417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8586 %
Double Excitation Contribution : 2.1414 %
||T1||/||T2|| : 6.7601
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 | | 0.682039 |
| 7 2 | 1 1 | 7 | | 0.682034 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033838 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4751 %
Double Excitation Contribution : 3.5249 %
||T1||/||T2|| : 5.2316
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 | | 0.673079 |
| 7 2 | 2 1 | 8 | | -0.673130 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038864 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037549
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5841960686 15.8967836765
2 0.6188541938 16.8398792382
3 1.1169140090 30.3927762279
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.436583798021047
@@ 8 2 -108.401925672788622
@@ 8 3 -107.903865857635537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4915 %
Double Excitation Contribution (+/-): 0.1309 % / 0.3776 %
||T1||/||T2|| : 13.9883
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 | | 0.676283 |
| 7 2 | 1 1 | 7 | | 0.676274 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004099 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005343 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.002937 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006608 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.002937 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003893 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003188 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004610 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003188 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004123 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004610 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003893 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004099 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008998 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003608 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006607 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004932 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005343 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004117 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003249 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003074 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002899 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008176 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003613 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005244 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003342 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004729 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004343 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003116 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005969 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005359 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004597 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003067 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002926 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.002863 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003870 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007268 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004761 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003478 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003414 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004947 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006269 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002997 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003345 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003022 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003784 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003238 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004117 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003249 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003074 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002898 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005969 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005244 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003342 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008177 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003613 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004728 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004343 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003116 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003870 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003106 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004761 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003345 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005358 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004597 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.002863 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004948 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006269 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002997 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003478 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003414 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007268 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003022 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003067 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002926 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003785 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003238 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003697 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004123 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004235 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004177 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011481 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004563 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003606 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003351 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005562 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.007465 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008640 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003508 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003263 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003542 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005659 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003635 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003171 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004385 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003196 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003437 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005778 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004537 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004250 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003853 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005554 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003133 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003564 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004943 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003289 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.002882 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003697 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004123 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004235 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004177 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008997 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008639 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003608 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003508 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004931 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003263 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003542 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003351 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005561 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.007464 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003635 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011479 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004563 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005777 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003171 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004385 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003195 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003436 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004537 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004250 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003853 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005554 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003133 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003564 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004943 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003289 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005659 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004123 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003606 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.002882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.002852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3287 %
Double Excitation Contribution (+/-): 0.1623 % / 0.5090 %
||T1||/||T2|| : 12.1639
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 | | 0.682908 |
| 7 2 | 1 1 | 7 | | -0.682881 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016658 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8928 %
Double Excitation Contribution (+/-): 0.2729 % / 0.8343 %
||T1||/||T2|| : 9.4506
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 | | 0.673115 |
| 7 2 | 2 1 | 8 | | 0.673136 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.010340 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.013336 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004523 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007497 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008546 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016843 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008547 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005896 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007497 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004655 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.013336 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.010340 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004523 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007292 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006782 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009276 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010321 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006330 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005710 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008995 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005709 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004862 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004281 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006466 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007466 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008866 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004907 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007562 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005002 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004661 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004822 |
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005154 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006329 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009275 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010322 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004863 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007291 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008995 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006782 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004281 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005291 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006608 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006467 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007465 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007562 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005000 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004823 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004662 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008865 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004907 |
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005154 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016990 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004727 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014346 |
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004717 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.008268 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.015140 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009727 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.014462 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018684 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005295 |
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004630 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011558 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.005330 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006677 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016266 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007949 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004552 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005613 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007313 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006226 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007913 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009683 |
| 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004318 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004473 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009071 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004789 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005614 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004657 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018687 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005296 |
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004630 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.008269 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.015140 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009729 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.014463 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016993 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004728 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016267 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005330 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006678 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007949 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004551 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007311 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006225 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007912 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009681 |
| 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004318 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004473 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009069 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004789 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016840 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011556 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005896 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014344 |
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.004209
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 : -109.0207798666172039
Iter. 1: Coupled cluster CCSD energy : -109.0235950221096886
Iter. 2: Coupled cluster CCSD energy : -109.0288558143846700
Iter. 3: Coupled cluster CCSD energy : -109.0289015494819864
Iter. 4: Coupled cluster CCSD energy : -109.0289835083852097
Iter. 5: Coupled cluster CCSD energy : -109.0289926970317964
Iter. 6: Coupled cluster CCSD energy : -109.0289946071916773
Iter. 7: Coupled cluster CCSD energy : -109.0289950409946726
Iter. 8: Coupled cluster CCSD energy : -109.0289950534245804
Iter. 9: Coupled cluster CCSD energy : -109.0289950434359980
CCSD energy converged to within 0.10D-07 is -109.028995043436
Final 2-norm of the CC vector function: 4.07341421D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0207798666
Total CCSD energy: -109.0289950434
+--------------------------------------------+
! 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 0.7188295482 19.5603470183
2 0.7726950682 21.0261023792
3 0.8232820168 22.4026432731
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.310165495208281
@@ 1 2 -108.256299975188966
@@ 1 3 -108.205713026605153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7613 %
Double Excitation Contribution : 5.2387 %
||T1||/||T2|| : 4.2531
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 | | 0.948109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053396 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.077009 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051506 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.077009 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4022 %
Double Excitation Contribution : 4.5978 %
||T1||/||T2|| : 4.5551
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 | | 0.508211 |
| 2 2 | 1 1 | 27 | | -0.242516 |
| 3 3 | 1 1 | 34 | | -0.242516 |
| 5 5 | 1 1 | 41 | | 0.736369 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.056194 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061615 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.042909 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.044472 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.044472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7744 %
Double Excitation Contribution : 6.2256 %
||T1||/||T2|| : 3.8811
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 | | 0.768463 |
| 5 5 | 1 1 | 41 | | -0.574481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.049944 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.070478 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.070478 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.075692 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.075692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193674
Printed all double excitations greater than 0.049902
--------------------------
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 0.6528388530 17.7646488554
2 0.7246493732 19.7187125112
3 0.8199612052 22.3122793914
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.376156190465608
@@ 1 2 -108.304345670252800
@@ 1 3 -108.209033838257966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.2891 % / 0.7940 %
||T1||/||T2|| : 9.5564
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 | | 0.901596 |
| 5 5 | 1 1 | 41 | | 0.339359 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.030809 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.021242 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.030809 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.021242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7300 %
Double Excitation Contribution (+/-): 0.2307 % / 1.0393 %
||T1||/||T2|| : 8.8172
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 | | -0.347011 |
| 1 1 | 2 2 | 15 | | 0.636037 |
| 5 5 | 1 1 | 41 | | 0.673273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.022682 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.025168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9389 %
Double Excitation Contribution (+/-): 0.4578 % / 1.6033 %
||T1||/||T2|| : 6.8933
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 | | 0.737127 |
| 5 5 | 1 1 | 41 | | -0.606439 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.035633 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038992 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038992 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.035464 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.035464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028713
*******************************************************************************
--------------------------
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 0.5903690247 16.0647583565
2 0.7432007229 20.2235204152
3 0.8275599117 22.5190507148
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.438626018746177
@@ 2 2 -108.285794320565017
@@ 2 3 -108.201435131707143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4657 %
Double Excitation Contribution : 6.5343 %
||T1||/||T2|| : 3.7820
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 | | 0.948047 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136750 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.062480 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.086792 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9444 %
Double Excitation Contribution : 5.0556 %
||T1||/||T2|| : 4.3336
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 | | 0.968560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.071276 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048272 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.073443 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0294 %
Double Excitation Contribution : 3.9706 %
||T1||/||T2|| : 4.9178
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 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070752 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050302 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.040331 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039853
*******************************************************************************
--------------------------
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 0.4950272062 13.4703755013
2 0.7240958976 19.7036516745
3 0.8127402243 22.1157865055
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.533967837272826
@@ 2 2 -108.304899145835563
@@ 2 3 -108.216254819165869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7947 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0068 %
||T1||/||T2|| : 9.0536
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 | | 0.960414 |
| 6 5 | 2 1 | 32 | | -0.242341 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.024402 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023034 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043121 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025958 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.028096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6198 %
Double Excitation Contribution (+/-): 0.2806 % / 1.0995 %
||T1||/||T2|| : 8.4531
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 | | 0.964469 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.036642 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035746 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.023535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7524 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9819 %
||T1||/||T2|| : 8.8968
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 | | 0.964063 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.023908 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025321 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022339
*******************************************************************************
--------------------------
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 0.5903690247 16.0647583565
2 0.7432007229 20.2235204152
3 0.8275599117 22.5190507148
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.438626018746177
@@ 3 2 -108.285794320564975
@@ 3 3 -108.201435131707143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4657 %
Double Excitation Contribution : 6.5343 %
||T1||/||T2|| : 3.7820
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 | | 0.948047 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.086792 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051354 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136750 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.062480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9444 %
Double Excitation Contribution : 5.0556 %
||T1||/||T2|| : 4.3336
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 | | 0.968560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.073443 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048367 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.071276 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0294 %
Double Excitation Contribution : 3.9706 %
||T1||/||T2|| : 4.9178
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 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070752 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.040331 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050302 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039853
*******************************************************************************
--------------------------
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 0.4950272062 13.4703755013
2 0.7240958976 19.7036516745
3 0.8127402243 22.1157865055
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.533967837272826
@@ 3 2 -108.304899145835520
@@ 3 3 -108.216254819165869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7947 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0068 %
||T1||/||T2|| : 9.0536
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 | | 0.960414 |
| 7 5 | 2 1 | 32 | | -0.242341 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043121 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025958 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.024402 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.028096 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6198 %
Double Excitation Contribution (+/-): 0.2806 % / 1.0995 %
||T1||/||T2|| : 8.4531
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 | | 0.964469 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.035746 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.023535 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7524 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9819 %
||T1||/||T2|| : 8.8968
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 | | 0.964063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.023908 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025321 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022339
*******************************************************************************
--------------------------
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 0.8699337343 23.6721010802
2 0.8733327985 23.7645943222
3 1.0633952908 28.9364578253
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.159061309175200
@@ 4 2 -108.155662244969221
@@ 4 3 -107.965599752625778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1090 %
Double Excitation Contribution : 3.8910 %
||T1||/||T2|| : 4.9699
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 | | 0.692142 |
| 3 2 | 1 1 | 7 | | 0.692142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043904 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041554 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041554 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1700 %
Double Excitation Contribution : 3.8300 %
||T1||/||T2|| : 5.0110
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 | | -0.692373 |
| 3 2 | 1 1 | 7 | | 0.692373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011679 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011679 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016833 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013607 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012028 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009864 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016833 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009864 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012028 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021834 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.015282 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032970 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.017147 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016833 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012028 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009864 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013607 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016833 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012028 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009864 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.015726 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.015726 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.015726 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.015726 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.030763 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.009944 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.021834 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032970 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.015282 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.017147 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.030763 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.009944 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010388 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010195 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009089 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010388 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037982 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010579 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010388 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010195 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010179 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.007995 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037982 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.029272 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.025021 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010195 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.013783 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011158 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030621 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.014754 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012606 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010001 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.029272 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.025021 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010195 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010179 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.007995 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009089 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.013783 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030621 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.014754 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012606 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010001 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010579 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010388 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037982 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011158 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037982 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010001 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010001 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.011018 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.011281 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011024 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009028 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.032585 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.018062 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.011018 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.011281 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008639 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010347 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008357 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008639 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011024 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009028 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.032585 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.018062 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010347 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008357 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008639 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008639 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013877 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013877 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.020026 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.015172 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.011076 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.009528 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008596 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.022749 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.015172 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.009643 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008423 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.011076 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.009643 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.022749 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.015172 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.009528 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008596 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.020026 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.015172 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.007828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7317 %
Double Excitation Contribution : 95.2683 %
||T1||/||T2|| : 0.2229
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 | | -0.209690 |
| 8 5 | 1 1 | 21 | | 0.054871 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.545639 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.728668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.043505
Printed all double excitations greater than 0.195211
*******************************************************************************
--------------------------
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 0.8561577143 23.2972365077
2 0.8745713418 23.7982967997
3 1.0441185768 28.4119117535
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.172837329153069
@@ 4 2 -108.154423701673267
@@ 4 3 -107.984876466656019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9431 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8631 %
||T1||/||T2|| : 9.6757
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 | | 0.701742 |
| 3 2 | 1 1 | 7 | | 0.701742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005564 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005564 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006872 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005509 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004189 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004891 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008538 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004950 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006056 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005151 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010234 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007427 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015061 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008083 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004891 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008538 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006056 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004950 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005509 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004189 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006872 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004203 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007967 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008673 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007967 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004203 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010717 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.015662 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004642 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004266 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005151 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010234 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015061 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007427 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008083 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010717 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015662 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004266 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004642 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004888 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004335 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005332 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005907 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017268 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004703 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005491 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005630 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004439 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016197 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008019 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015418 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010407 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012744 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005160 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005516 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007088 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006995 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005515 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010434 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015728 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005450 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007764 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006299 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005007 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008019 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.015418 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010407 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012744 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005160 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005630 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004439 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004888 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005516 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007088 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010434 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015728 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005450 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007764 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006299 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005007 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004703 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005491 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004335 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005332 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005907 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016197 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005515 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017268 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006995 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006178 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005765 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005480 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004423 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015780 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008750 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006178 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005765 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004369 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004939 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005480 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004423 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015780 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008750 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004939 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004369 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006708 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006708 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006821 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008110 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005055 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006242 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005662 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004736 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.012344 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007735 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004562 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006242 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006821 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.012344 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007735 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005662 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004736 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008110 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005055 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.004112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8269 %
Double Excitation Contribution (+/-): 0.2037 % / 0.9695 %
||T1||/||T2|| : 9.1783
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 | | -0.701896 |
| 3 2 | 1 1 | 7 | | 0.701896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008136 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005841 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005841 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007151 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005763 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004410 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007151 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005851 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011186 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007726 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016111 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008660 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007151 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005763 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004410 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004709 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009020 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004752 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004709 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004752 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004709 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005831 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004709 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012053 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016289 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.004857 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005851 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011186 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.016111 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007726 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.008660 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012053 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.016289 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004857 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005272 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005174 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005334 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004443 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005272 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006020 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020110 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004630 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005421 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005272 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005174 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005710 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004532 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017809 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007783 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015621 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010062 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012595 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005174 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005427 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007017 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008062 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005281 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010174 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015724 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005333 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007747 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006397 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005080 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007783 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015621 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010062 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012595 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005174 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005710 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004532 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005334 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005427 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007017 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010174 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015724 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005333 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.007747 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006397 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005080 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004630 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005421 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004443 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005272 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006020 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017809 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005281 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020110 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008062 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005080 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005080 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006164 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005903 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005203 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015744 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008986 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006164 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005903 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005049 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005203 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015744 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008986 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005049 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006901 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006901 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007988 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.007079 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007734 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005364 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005729 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004843 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.014066 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009994 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005301 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.007079 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005729 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007988 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.014066 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009994 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004843 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.007734 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005364 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.004332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0068 %
Double Excitation Contribution (+/-): 0.8115 % / 99.1817 %
||T1||/||T2|| : 0.0082
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 | | -0.005818 |
| 3 2 | 1 1 | 7 | | 0.005818 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.554291 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.742183 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.203390 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.203390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.001649
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 0.6237773144 16.9738441641
2 0.7013980167 19.0860109160
3 0.7371435024 20.0586950620
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.405217729017977
@@ 5 2 -108.327597026756749
@@ 5 3 -108.291851541023647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6040 %
Double Excitation Contribution : 3.3960 %
||T1||/||T2|| : 5.3335
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 | | -0.676861 |
| 7 3 | 1 1 | 37 | | 0.676861 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.060663 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3784 %
Double Excitation Contribution : 4.6216 %
||T1||/||T2|| : 4.5428
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 | | 0.646701 |
| 5 1 | 1 2 | 15 | | 0.474808 |
| 6 2 | 1 1 | 29 | | 0.381384 |
| 7 3 | 1 1 | 37 | | 0.381384 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1725 %
Double Excitation Contribution : 5.8275 %
||T1||/||T2|| : 4.0200
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 | | -0.479663 |
| 1 5 | 2 1 | 46 | | 0.261535 |
| 5 1 | 1 2 | 15 | | 0.781114 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.059517 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.063207 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063837 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.052636 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.052636 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063837 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.052627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194085
Printed all double excitations greater than 0.048280
*******************************************************************************
--------------------------
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 0.5370102748 14.6127929135
2 0.5785537465 15.7432482823
3 0.6727592789 18.3067112192
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.491984768592857
@@ 5 2 -108.450441296930435
@@ 5 3 -108.356235764528236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4086 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4450 %
||T1||/||T2|| : 12.9646
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 | | 0.662425 |
| 6 2 | 2 1 | 30 | | -0.219581 |
| 7 3 | 1 1 | 37 | | 0.662425 |
| 7 3 | 2 1 | 38 | | -0.219581 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004182 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004182 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003853 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009075 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003681 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003764 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004832 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006422 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003445 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003083 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003974 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003702 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.003526 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003362 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008088 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003509 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004536 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006816 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003224 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004752 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003194 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012105 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003411 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003083 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003974 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003526 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004536 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006816 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003224 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004752 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003194 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003362 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008088 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003509 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003288 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005485 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009075 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008756 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003681 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005209 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004389 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003740 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003625 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012105 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003853 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003411 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006422 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003764 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004832 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003445 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004207 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004673 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004207 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004673 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003988 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003099 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003526 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003320 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003265 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004009 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008650 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008650 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003793 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003149 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003197 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009486 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004086 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009486 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004086 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004009 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005244 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005495 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004042 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003692 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003149 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003910 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003673 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009694 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004331 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006224 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004435 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003453 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004895 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007700 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003683 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004101 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009694 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004101 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007086 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003673 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005370 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003098 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003988 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003099 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003526 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003320 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003265 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009486 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004086 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004009 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003692 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008650 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003793 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003149 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003197 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004009 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009486 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004086 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005244 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005495 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004042 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008650 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003149 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009694 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004101 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003673 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003910 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007086 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003673 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004331 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006224 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003453 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004895 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007700 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003683 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009694 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004101 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004435 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005370 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003098 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003974 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003974 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005485 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008756 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005209 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004389 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003740 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003625 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3734 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5094 %
||T1||/||T2|| : 12.5932
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 | | -0.675120 |
| 7 3 | 1 1 | 37 | | 0.675120 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003901 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006470 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011264 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004483 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006161 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005694 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007380 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005403 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004407 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005354 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003978 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003246 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004236 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003302 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003954 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003905 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004108 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006770 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004970 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008162 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003169 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005127 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003441 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012489 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003294 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003443 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003271 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003302 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003954 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003905 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004970 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008162 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003169 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005127 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003441 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004108 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006770 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003294 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004236 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003271 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007028 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006470 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011264 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004016 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007380 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003655 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005403 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004407 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004483 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012489 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003901 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003443 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005354 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006161 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005694 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003978 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003246 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004066 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004066 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004168 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003168 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003673 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003310 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003362 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003963 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008666 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003851 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003429 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009728 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004323 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005452 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003915 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005298 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005693 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004276 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004140 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003300 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003898 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003317 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005582 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009484 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004598 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007575 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003307 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005153 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003189 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004931 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007949 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003779 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003650 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005193 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003168 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003673 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003310 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003362 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005452 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003915 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004140 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008666 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003851 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003300 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003429 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003963 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009728 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004323 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005298 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005693 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004276 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003650 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003898 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005582 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003317 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003676 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004598 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007575 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003189 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004931 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007949 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003779 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009484 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003307 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005153 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005193 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004177 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005621 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005849 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003189 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004797 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003517 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006354 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004177 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005621 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005849 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007028 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003189 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004016 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003655 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004797 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003517 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.003166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0705 %
Double Excitation Contribution (+/-): 0.1734 % / 0.7561 %
||T1||/||T2|| : 10.3240
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 | | 0.576560 |
| 1 5 | 2 1 | 46 | | 0.257890 |
| 5 1 | 1 2 | 15 | | 0.741568 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.020015 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.020015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019282
*******************************************************************************
--------------------------
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 0.5103559695 13.8874923694
2 0.7825911091 21.2953873499
3 0.8835252260 24.0419443827
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.518639073956024
@@ 6 2 -108.246403934303487
@@ 6 3 -108.145469817479650
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 : 94.8952 %
Double Excitation Contribution : 5.1048 %
||T1||/||T2|| : 4.3115
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 | | 0.950469 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113674 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045216 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072829 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.055322 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.050675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5206 %
Double Excitation Contribution : 5.4794 %
||T1||/||T2|| : 4.1533
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 | | 0.965487 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050263 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.078925 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.076754 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050728 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.059939 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.052579 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.058374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4090 %
Double Excitation Contribution : 4.5910 %
||T1||/||T2|| : 4.5587
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 | | 0.968924 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057209 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048841 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.073169 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047534 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.060544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042853
*******************************************************************************
--------------------------
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 0.4557662445 12.4020303887
2 0.7719131141 21.0048243255
3 0.8742527144 23.7896265073
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.573228798945976
@@ 6 2 -108.257081929299048
@@ 6 3 -108.154742329067446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9046 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8816 %
||T1||/||T2|| : 9.5021
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 | | 0.961417 |
| 6 1 | 2 2 | 10 | | -0.243172 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021933 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024352 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.039555 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.023376 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.2058 % / 1.2827 %
||T1||/||T2|| : 8.1353
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 | | 0.973020 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024653 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.038893 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.039334 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025082 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.025235 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.034426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6084 %
Double Excitation Contribution (+/-): 0.2761 % / 1.1155 %
||T1||/||T2|| : 8.4177
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 | | 0.975040 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029773 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024706 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026336 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028355 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
*******************************************************************************
--------------------------
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 0.5103559695 13.8874923694
2 0.7825911091 21.2953873499
3 0.8835252260 24.0419443827
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.518639073956024
@@ 7 2 -108.246403934303444
@@ 7 3 -108.145469817479650
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 : 94.8952 %
Double Excitation Contribution : 5.1048 %
||T1||/||T2|| : 4.3115
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 | | 0.950469 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072829 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.055322 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113674 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045216 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.050675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5206 %
Double Excitation Contribution : 5.4794 %
||T1||/||T2|| : 4.1533
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 | | 0.965487 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050728 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.076754 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.059939 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.078925 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050263 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.052579 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.058374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4090 %
Double Excitation Contribution : 4.5910 %
||T1||/||T2|| : 4.5587
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 | | 0.968924 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047534 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.060544 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048841 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057209 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.073169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042853
*******************************************************************************
--------------------------
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 0.4557662445 12.4020303887
2 0.7719131141 21.0048243255
3 0.8742527144 23.7896265073
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.573228798945976
@@ 7 2 -108.257081929299005
@@ 7 3 -108.154742329067446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9046 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8816 %
||T1||/||T2|| : 9.5021
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 | | 0.961417 |
| 7 1 | 2 2 | 10 | | -0.243172 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021526 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.039555 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021933 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024352 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.023376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.2058 % / 1.2827 %
||T1||/||T2|| : 8.1353
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 | | 0.973020 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025082 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.039334 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.038893 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024653 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.025235 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.034426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6084 %
Double Excitation Contribution (+/-): 0.2761 % / 1.1155 %
||T1||/||T2|| : 8.4177
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 | | 0.975040 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028355 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031614 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024706 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029773 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
*******************************************************************************
--------------------------
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 0.6140641724 16.7095361240
2 0.6237773141 16.9738441552
3 1.1240191140 30.5861159711
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.414930871064584
@@ 8 2 -108.405217729343406
@@ 8 3 -107.904975929408977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5912 %
Double Excitation Contribution : 2.4088 %
||T1||/||T2|| : 6.3651
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 | | -0.676339 |
| 7 2 | 1 1 | 7 | | 0.676339 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010984 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006210 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011812 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007385 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010698 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009409 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017393 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009409 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012732 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009349 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008125 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010524 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010524 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009349 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008125 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007870 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010984 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006210 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011812 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017393 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009409 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007385 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010698 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009409 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012732 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007870 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008295 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006500 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007465 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006350 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006710 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019228 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008599 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007283 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.006371 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017558 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007905 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006426 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008399 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019228 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008599 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007283 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010196 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011567 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008484 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017558 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006426 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019704 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008314 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011010 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011010 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007461 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019704 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008314 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007461 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011251 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008295 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006500 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007465 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006350 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006710 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007283 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017558 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017558 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007905 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006426 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008399 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019228 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008599 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019228 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008599 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010196 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011567 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007283 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008484 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.006371 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006426 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011010 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007461 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011010 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019704 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008314 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019704 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008314 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007461 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011251 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010984 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.006210 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022566 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016345 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009409 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006739 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009053 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017326 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014597 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009650 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009409 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.012810 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.011812 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010518 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007282 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013325 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011511 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.012732 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013489 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006261 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006674 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010888 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007720 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006407 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006432 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010984 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.006210 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014597 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009650 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009409 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017326 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.011812 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022566 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016345 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009409 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006739 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013325 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010518 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007282 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011511 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.012732 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013489 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006261 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006674 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010888 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007720 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006432 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.012810 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009053 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.006208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6040 %
Double Excitation Contribution : 3.3960 %
||T1||/||T2|| : 5.3335
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 | | 0.676861 |
| 7 2 | 1 1 | 7 | | 0.676861 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060663 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7875 %
Double Excitation Contribution : 6.2125 %
||T1||/||T2|| : 3.8854
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 | | 0.662908 |
| 7 2 | 2 1 | 8 | | -0.662956 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.054202 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050415 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.054198 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.193688
Printed all double excitations greater than 0.049850
*******************************************************************************
--------------------------
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 0.5785553622 15.7432922473
2 0.6096136656 16.5884316746
3 1.0673111941 29.0430149756
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.450439681245044
@@ 8 2 -108.419381377824422
@@ 8 3 -107.961683849287780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3735 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5093 %
||T1||/||T2|| : 12.5940
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 | | 0.675113 |
| 7 2 | 1 1 | 7 | | 0.675113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003953 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005135 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003798 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006684 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004007 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004324 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004839 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004324 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003655 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004839 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004007 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004066 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003953 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007029 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003798 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006684 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004016 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005135 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004066 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004167 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003168 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003673 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003309 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003362 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009728 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004323 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003964 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004134 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003853 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003427 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005451 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003915 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005299 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005692 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004276 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008666 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003301 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004602 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007569 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003304 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005149 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003188 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003898 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009484 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004043 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005582 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003649 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003517 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004931 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007949 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003780 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003316 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003676 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005194 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004167 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003168 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003673 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003309 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003362 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008666 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003853 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003301 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003427 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005451 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003915 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009728 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004323 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005299 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005692 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003964 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004276 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004134 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003898 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005582 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003316 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004602 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007569 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003188 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004931 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007949 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003780 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003649 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003517 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009484 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004043 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003676 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003304 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005149 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005194 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003301 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004177 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005621 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003904 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011876 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006091 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004973 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008159 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.007082 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004618 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004796 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006164 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005852 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003168 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005127 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003440 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006157 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005694 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006355 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004105 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006772 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003294 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005355 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003978 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.003259 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003246 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003301 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004177 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005621 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003904 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007029 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.007082 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004618 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004016 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004796 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004973 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008159 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005852 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011876 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006091 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006157 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003168 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005127 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003440 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005694 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006355 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004105 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006772 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003294 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005355 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003978 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003246 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006164 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003655 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.003166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9917 %
Double Excitation Contribution (+/-): 0.1449 % / 0.8634 %
||T1||/||T2|| : 9.9086
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 | | 0.680667 |
| 7 2 | 1 1 | 7 | | -0.680666 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030980 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1736 %
Double Excitation Contribution (+/-): 0.8191 % / 87.0073 %
||T1||/||T2|| : 0.3723
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 | | 0.309051 |
| 8 1 | 1 2 | 4 | | -0.128734 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.617530 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.617540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.069781
Printed all double excitations greater than 0.187431
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 : -109.0289950434359980
Iter. 1: Coupled cluster CC3 energy : -109.0405528973954858
Iter. 2: Coupled cluster CC3 energy : -109.0404584770695635
Iter. 3: Coupled cluster CC3 energy : -109.0407080104401700
Iter. 4: Coupled cluster CC3 energy : -109.0407106880194590
Iter. 5: Coupled cluster CC3 energy : -109.0407109037226547
Iter. 6: Coupled cluster CC3 energy : -109.0407111694971150
Iter. 7: Coupled cluster CC3 energy : -109.0407113055754280
Iter. 8: Coupled cluster CC3 energy : -109.0407113114465716
CC3 energy converged to within 0.10D-07 is -109.040711311447
Final 2-norm of the CC vector function: 6.59409087D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0289950434
Total CC3 energy: -109.0407113114
+--------------------------------------------+
! 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= 0.823282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7162702203 19.4907041636
2 0.7706887907 20.9715087901
3 0.8207227137 22.3330010914
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.324441091116483
@@ 1 2 -108.270022520744561
@@ 1 3 -108.219988597782461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2877 %
Double Excitation Contribution : 6.7123 %
||T1||/||T2|| : 3.7280
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 | | 0.941917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4992 %
Double Excitation Contribution : 5.5008 %
||T1||/||T2|| : 4.1448
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 | | 0.510174 |
| 2 2 | 1 1 | 27 | | -0.243683 |
| 3 3 | 1 1 | 34 | | -0.243683 |
| 5 5 | 1 1 | 41 | | 0.731258 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062078 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067711 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052325 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194421
Printed all double excitations greater than 0.046908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6418 %
Double Excitation Contribution : 8.3582 %
||T1||/||T2|| : 3.3112
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 | | 0.758770 |
| 5 5 | 1 1 | 41 | | -0.569613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087319 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087319 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057821
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= 0.820723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716267 19.490620
2 0.770689 20.971508
3 0.820720 22.332915
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.219991773643144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2877 %
Double Excitation Contribution : 6.7123 %
||T1||/||T2|| : 3.7280
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 | | 0.941916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4992 %
Double Excitation Contribution : 5.5008 %
||T1||/||T2|| : 4.1448
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 | | 0.510165 |
| 2 2 | 1 1 | 27 | | -0.243683 |
| 3 3 | 1 1 | 34 | | -0.243683 |
| 5 5 | 1 1 | 41 | | 0.731260 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062079 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067710 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052326 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194421
Printed all double excitations greater than 0.046908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6418 %
Double Excitation Contribution : 8.3582 %
||T1||/||T2|| : 3.3112
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 | | 0.758778 |
| 5 5 | 1 1 | 41 | | -0.569603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087318 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087318 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057821
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= 0.770689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716289 19.491203
2 0.770715 20.972211
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.269996722287544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3146 %
Double Excitation Contribution : 6.6854 %
||T1||/||T2|| : 3.7360
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 | | 0.942054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063819 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090247 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056389 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090247 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5150 %
Double Excitation Contribution : 5.4850 %
||T1||/||T2|| : 4.1511
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 | | 0.510151 |
| 2 2 | 1 1 | 27 | | -0.243640 |
| 3 3 | 1 1 | 34 | | -0.243640 |
| 5 5 | 1 1 | 41 | | 0.731351 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.061947 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067589 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047027 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052184 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046840
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716306 19.491666
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.324405734326277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3433 %
Double Excitation Contribution : 6.6567 %
||T1||/||T2|| : 3.7447
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 | | 0.942208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063582 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.089983 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056321 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.089983 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193229
Printed all double excitations greater than 0.051601
--------------------------
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= 0.819961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6508999510 17.7118886483
2 0.7236966444 19.6927874423
3 0.8176922219 22.2505372151
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.389811360467576
@@ 1 2 -108.317014667044560
@@ 1 3 -108.223019089564104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6534 %
Double Excitation Contribution (+/-): 0.3642 % / 0.9824 %
||T1||/||T2|| : 8.5592
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 | | 0.900132 |
| 5 5 | 1 1 | 41 | | 0.339223 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035434 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4162 %
Double Excitation Contribution (+/-): 0.2888 % / 1.2950 %
||T1||/||T2|| : 7.8829
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 | | -0.339128 |
| 1 1 | 2 2 | 15 | | 0.636034 |
| 5 5 | 1 1 | 41 | | 0.674913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029502 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025326 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2088 %
Double Excitation Contribution (+/-): 0.6168 % / 2.1745 %
||T1||/||T2|| : 5.9014
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 | | 0.732218 |
| 5 5 | 1 1 | 41 | | -0.603442 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048459 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048459 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033414
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= 0.817692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650897 17.711814
2 0.723693 19.692677
3 0.817682 22.250272
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.223028841485885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6533 %
Double Excitation Contribution (+/-): 0.3642 % / 0.9825 %
||T1||/||T2|| : 8.5591
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 | | 0.900144 |
| 5 5 | 1 1 | 41 | | 0.339199 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035435 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4162 %
Double Excitation Contribution (+/-): 0.2888 % / 1.2950 %
||T1||/||T2|| : 7.8829
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 | | -0.339105 |
| 1 1 | 2 2 | 15 | | 0.636025 |
| 5 5 | 1 1 | 41 | | 0.674933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029503 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025325 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2088 %
Double Excitation Contribution (+/-): 0.6168 % / 2.1745 %
||T1||/||T2|| : 5.9014
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 | | 0.732232 |
| 5 5 | 1 1 | 41 | | -0.603429 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048458 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048458 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033414
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= 0.723693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650930 17.712712
2 0.723701 19.692898
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.317010612088197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6609 %
Double Excitation Contribution (+/-): 0.3618 % / 0.9773 %
||T1||/||T2|| : 8.5834
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 | | 0.900277 |
| 5 5 | 1 1 | 41 | | 0.339029 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035303 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4265 %
Double Excitation Contribution (+/-): 0.2868 % / 1.2867 %
||T1||/||T2|| : 7.9089
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 | | -0.339139 |
| 1 1 | 2 2 | 15 | | 0.635988 |
| 5 5 | 1 1 | 41 | | 0.675028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025661 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029336 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025196 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025088
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650959 17.713496
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.389752295519486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.3601 % / 0.9732 %
||T1||/||T2|| : 8.6024
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 | | 0.900346 |
| 5 5 | 1 1 | 41 | | 0.338952 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035200 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
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= 0.827560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5885686928 16.0157688346
2 0.7414546729 20.1760079772
3 0.8222732707 22.3751938947
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.452142618616065
@@ 2 2 -108.299256638595665
@@ 2 3 -108.218438040741873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5957 %
Double Excitation Contribution : 8.4043 %
||T1||/||T2|| : 3.3013
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 | | 0.938110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162145 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069879 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104216 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191411
Printed all double excitations greater than 0.057980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6150 %
Double Excitation Contribution : 6.3850 %
||T1||/||T2|| : 3.8290
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 | | 0.962156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082477 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052699 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085714 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193510
Printed all double excitations greater than 0.050537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0821 %
Double Excitation Contribution : 4.9179 %
||T1||/||T2|| : 4.3971
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 | | 0.970860 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080379 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044352
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= 0.822273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588574 16.015910
2 0.741456 20.176050
3 0.822279 22.375346
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.218432448393330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3018
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 | | 0.938124 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162117 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069876 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104186 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6173 %
Double Excitation Contribution : 6.3827 %
||T1||/||T2|| : 3.8298
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 | | 0.962169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082465 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052694 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085699 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193512
Printed all double excitations greater than 0.050528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0822 %
Double Excitation Contribution : 4.9178 %
||T1||/||T2|| : 4.3971
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 | | 0.970859 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080378 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044352
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= 0.741456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588642 16.017752
2 0.741474 20.176533
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.299237354474883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6471 %
Double Excitation Contribution : 8.3529 %
||T1||/||T2|| : 3.3124
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 | | 0.938398 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.161471 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069753 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103710 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191465
Printed all double excitations greater than 0.057803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6549 %
Double Excitation Contribution : 6.3451 %
||T1||/||T2|| : 3.8419
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 | | 0.962366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082168 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052611 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085364 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050379
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588767 16.021172
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588767 16.021170
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 -108.451944121496766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7324 %
Double Excitation Contribution : 8.2676 %
||T1||/||T2|| : 3.3310
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 | | 0.938876 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.160338 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069516 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.102918 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191554
Printed all double excitations greater than 0.057507
*******************************************************************************
--------------------------
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= 0.812740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4948574355 13.4657558052
2 0.7230839703 19.6761157316
3 0.8083300803 21.9957803837
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.545853875994709
@@ 2 2 -108.317627341158172
@@ 2 3 -108.232381231140891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
||T1||/||T2|| : 8.1401
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 | | 0.958762 |
| 6 5 | 2 1 | 32 | | -0.243295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2731 %
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
||T1||/||T2|| : 7.5437
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 | | 0.201699 |
| 2 1 | 1 2 | 8 | | 0.961428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
||T1||/||T2|| : 7.9270
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025747 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
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= 0.808330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494853 13.465646
2 0.723076 19.675888
3 0.808329 21.995740
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 -108.232382724541608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
||T1||/||T2|| : 8.1401
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 | | 0.958762 |
| 6 5 | 2 1 | 32 | | -0.243295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2731 %
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
||T1||/||T2|| : 7.5436
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 | | 0.201676 |
| 2 1 | 1 2 | 8 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
||T1||/||T2|| : 7.9270
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 | | 0.962866 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025746 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
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= 0.723076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494905 13.467048
2 0.723087 19.676195
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.317624434438599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.2395 % / 1.2398 %
||T1||/||T2|| : 8.1609
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 | | 0.958817 |
| 6 5 | 2 1 | 32 | | -0.243223 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027786 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027079 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051089 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029075 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2830 %
Double Excitation Contribution (+/-): 0.3522 % / 1.3648 %
||T1||/||T2|| : 7.5658
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 | | 0.201599 |
| 2 1 | 1 2 | 8 | | 0.961514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.041991 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026207
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495032 13.470518
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495033 13.470521
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 -108.545678776321651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5386 %
Double Excitation Contribution (+/-): 0.2370 % / 1.2244 %
||T1||/||T2|| : 8.2113
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 | | 0.958949 |
| 6 5 | 2 1 | 32 | | -0.243039 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027545 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.026814 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050572 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028924 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024178
*******************************************************************************
--------------------------
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= 0.827560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5885686928 16.0157688346
2 0.7414546729 20.1760079772
3 0.8222732707 22.3751938947
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.452142618616065
@@ 3 2 -108.299256638595665
@@ 3 3 -108.218438040741887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5957 %
Double Excitation Contribution : 8.4043 %
||T1||/||T2|| : 3.3013
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 | | 0.938110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104216 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162145 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069879 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191411
Printed all double excitations greater than 0.057980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6150 %
Double Excitation Contribution : 6.3850 %
||T1||/||T2|| : 3.8290
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 | | 0.962156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085714 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053219 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082477 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193510
Printed all double excitations greater than 0.050537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0821 %
Double Excitation Contribution : 4.9179 %
||T1||/||T2|| : 4.3971
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 | | 0.970860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080379 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044352
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= 0.822273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588574 16.015910
2 0.741456 20.176050
3 0.822279 22.375346
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.218432448393330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5982 %
Double Excitation Contribution : 8.4018 %
||T1||/||T2|| : 3.3018
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 | | 0.938124 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104186 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162117 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069876 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6173 %
Double Excitation Contribution : 6.3827 %
||T1||/||T2|| : 3.8298
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 | | 0.962169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085699 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053214 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082465 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193512
Printed all double excitations greater than 0.050528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0822 %
Double Excitation Contribution : 4.9178 %
||T1||/||T2|| : 4.3971
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 | | 0.970859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080378 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044352
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= 0.741456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588642 16.017752
2 0.741474 20.176533
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.299237354474883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6471 %
Double Excitation Contribution : 8.3529 %
||T1||/||T2|| : 3.3124
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 | | 0.938398 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103710 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161471 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069753 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191465
Printed all double excitations greater than 0.057803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6549 %
Double Excitation Contribution : 6.3451 %
||T1||/||T2|| : 3.8419
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 | | 0.962366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085364 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053121 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082168 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050379
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588767 16.021172
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588767 16.021170
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 -108.451944121496751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7324 %
Double Excitation Contribution : 8.2676 %
||T1||/||T2|| : 3.3310
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 | | 0.938876 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.102918 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.160338 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069516 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191554
Printed all double excitations greater than 0.057507
*******************************************************************************
--------------------------
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= 0.812740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4948574355 13.4657558052
2 0.7230839703 19.6761157316
3 0.8083300803 21.9957803837
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.545853875994709
@@ 3 2 -108.317627341158172
@@ 3 3 -108.232381231140891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
||T1||/||T2|| : 8.1401
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 | | 0.958762 |
| 7 5 | 2 1 | 32 | | -0.243295 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2731 %
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
||T1||/||T2|| : 7.5437
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 | | 0.201699 |
| 3 1 | 1 2 | 8 | | 0.961428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041331 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
||T1||/||T2|| : 7.9270
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025747 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
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= 0.808330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494853 13.465646
2 0.723076 19.675888
3 0.808329 21.995740
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 -108.232382724541623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5133 %
Double Excitation Contribution (+/-): 0.2407 % / 1.2461 %
||T1||/||T2|| : 8.1401
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 | | 0.958762 |
| 7 5 | 2 1 | 32 | | -0.243295 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2731 %
Double Excitation Contribution (+/-): 0.3545 % / 1.3725 %
||T1||/||T2|| : 7.5436
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 | | 0.201676 |
| 3 1 | 1 2 | 8 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041332 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3366 % / 1.2299 %
||T1||/||T2|| : 7.9270
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 | | 0.962866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025746 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
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= 0.723076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494905 13.467048
2 0.723087 19.676195
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.317624434438599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.2395 % / 1.2398 %
||T1||/||T2|| : 8.1609
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 | | 0.958817 |
| 7 5 | 2 1 | 32 | | -0.243223 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051089 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029075 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027786 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032181 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2830 %
Double Excitation Contribution (+/-): 0.3522 % / 1.3648 %
||T1||/||T2|| : 7.5658
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 | | 0.201599 |
| 3 1 | 1 2 | 8 | | 0.961514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041180 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026207
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495032 13.470518
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495033 13.470521
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 -108.545678776321651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5386 %
Double Excitation Contribution (+/-): 0.2370 % / 1.2244 %
||T1||/||T2|| : 8.2113
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 | | 0.958949 |
| 7 5 | 2 1 | 32 | | -0.243039 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050572 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028924 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027545 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031870 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.026814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024178
*******************************************************************************
--------------------------
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= 1.063395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8649829672 23.5373838553
2 0.8683618696 23.6293284667
3 0.9655624235 26.2742900841
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.175728344255020
@@ 4 2 -108.172349441856966
@@ 4 3 -108.075148887962072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2232 %
Double Excitation Contribution : 4.7768 %
||T1||/||T2|| : 4.4648
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 | | 0.688969 |
| 3 2 | 1 1 | 7 | | 0.688969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048981 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047187 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047187 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2179 %
Double Excitation Contribution : 4.7821 %
||T1||/||T2|| : 4.4622
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 | | -0.688957 |
| 3 2 | 1 1 | 7 | | 0.688957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011764 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011764 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017857 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015539 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012578 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009924 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017857 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009924 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012578 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023379 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016061 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039924 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019950 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017857 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012578 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009924 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015539 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017857 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012578 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009924 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016963 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016963 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016963 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016963 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037375 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011550 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023379 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039924 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016061 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019950 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037375 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011550 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010986 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010950 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009344 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010986 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043452 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010910 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010986 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010950 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010230 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043452 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033373 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.029128 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010950 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014346 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012000 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034649 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015919 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013423 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010541 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033373 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.029128 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010950 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010230 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009344 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014346 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034649 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015919 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013423 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010541 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010910 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010986 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043452 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012000 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043452 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010541 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010541 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012996 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012467 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011568 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009437 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040309 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021282 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012996 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012467 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008979 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010895 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008812 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008979 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011568 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009437 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040309 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021282 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010895 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008812 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008979 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008979 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013980 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013980 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022329 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016143 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013569 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010693 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.010027 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025805 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016143 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011328 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008948 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013569 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011328 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025805 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016143 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010693 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010027 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022329 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016143 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.008747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7652 %
Double Excitation Contribution : 98.2348 %
||T1||/||T2|| : 0.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.123966 |
| 8 5 | 1 1 | 21 | | 0.044650 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.518180 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.767136 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.199981 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.199981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.026572
Printed all double excitations greater than 0.198227
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= 0.965562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865156 23.542080
2 0.868536 23.634073
3 0.968164 26.345077
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= 0.968164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865152 23.541989
2 0.868533 23.633981
3 0.968097 26.343257
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.072614385370372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2537 %
Double Excitation Contribution : 4.7463 %
||T1||/||T2|| : 4.4798
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 | | 0.689078 |
| 3 2 | 1 1 | 7 | | 0.689078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048805 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047014 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047014 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2515 %
Double Excitation Contribution : 4.7485 %
||T1||/||T2|| : 4.4788
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 | | -0.689078 |
| 3 2 | 1 1 | 7 | | 0.689078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011763 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011763 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017836 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015480 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012564 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017836 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012564 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023341 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016047 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039601 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019847 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017836 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012564 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015480 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017836 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012564 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016934 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016934 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016934 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016934 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037136 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011510 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023341 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039601 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016047 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019847 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037136 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011510 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010974 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010926 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009336 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010974 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043284 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010912 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010974 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010926 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010229 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043284 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033221 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028987 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010926 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014341 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011991 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034505 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015887 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013402 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010524 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033221 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028987 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010926 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010229 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009336 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014341 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034505 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015887 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013402 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010524 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010912 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010974 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043284 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011991 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043284 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010524 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010524 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012946 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012436 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011558 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009430 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039978 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021170 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012946 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012436 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008971 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010886 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008801 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008971 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011558 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009430 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039978 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021170 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010886 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008801 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008971 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008971 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022281 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016131 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013487 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010662 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009987 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025737 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016131 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011293 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008941 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013487 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011293 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025737 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016131 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010662 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009987 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022281 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016131 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.008716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8047 %
Double Excitation Contribution : 98.1953 %
||T1||/||T2|| : 0.1356
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 | | -0.125425 |
| 8 5 | 1 1 | 21 | | 0.044987 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.519718 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.765487 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.200216 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.200216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.026868
Printed all double excitations greater than 0.198187
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= 0.868533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865320 23.546549
2 0.868702 23.638575
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= 0.868702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865320 23.546544
2 0.868701 23.638570
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.172009830755968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
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 | | 0.689179 |
| 3 2 | 1 1 | 7 | | 0.689179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2825 %
Double Excitation Contribution : 4.7175 %
||T1||/||T2|| : 4.4942
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 | | -0.689189 |
| 3 2 | 1 1 | 7 | | 0.689189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011762 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011762 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017816 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015423 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012550 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017816 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012550 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023304 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016033 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039320 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019756 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017816 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012550 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015423 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017816 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012550 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016908 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016908 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016908 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016908 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036918 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011473 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023304 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039320 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016033 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019756 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036918 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011473 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010963 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010905 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009330 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010963 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043129 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010911 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010963 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010905 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010228 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043129 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033079 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028855 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010905 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014335 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011981 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034371 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015859 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013382 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010510 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033079 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028855 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010905 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010228 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009330 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014335 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034371 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015859 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013382 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010510 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010911 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010963 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043129 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011981 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043129 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010510 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010510 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012893 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012408 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011548 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009423 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039671 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021064 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012893 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012408 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008966 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010877 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008792 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008966 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011548 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009423 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039671 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021064 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010877 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008792 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008966 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008966 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022229 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016118 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013410 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010637 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009948 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025665 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016118 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011253 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008932 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013410 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011253 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025665 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016118 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010637 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009948 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022229 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016118 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.008688
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.865320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865324 23.546656
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.175387592749786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
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 | | 0.689179 |
| 3 2 | 1 1 | 7 | | 0.689179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
*******************************************************************************
--------------------------
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= 1.044119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8517459409 23.1771860470
2 0.8697539853 23.6672098623
3 0.9427720476 25.6541324103
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.188965370552040
@@ 4 2 -108.170957326139003
@@ 4 3 -108.097939263822397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2435 % / 1.0845 %
||T1||/||T2|| : 8.6199
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 | | 0.700824 |
| 3 2 | 1 1 | 7 | | 0.700824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005610 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005610 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007306 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006765 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004891 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005198 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009090 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006362 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005635 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011002 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007832 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018024 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009306 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005198 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009090 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006362 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006765 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004891 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007306 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008743 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009562 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008743 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013333 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.019065 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005608 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005250 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005635 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011002 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018024 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007832 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009306 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013333 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019065 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005250 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005608 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005062 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004876 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005663 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006136 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019981 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004920 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005689 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004787 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018641 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009019 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017604 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012413 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014757 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005546 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005751 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007388 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007480 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005913 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012142 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017739 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006083 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008364 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006729 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005289 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.009019 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017604 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012413 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014757 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005546 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005689 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004787 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005062 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005751 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007388 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012142 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017739 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006083 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008364 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006729 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005289 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004920 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004876 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005663 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006136 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018641 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005913 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019981 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007480 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007303 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006296 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005782 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004652 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019119 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010154 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007303 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006296 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005209 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005782 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004652 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019119 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010154 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005209 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006776 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006776 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007722 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008737 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005281 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007640 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007030 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005423 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013970 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008289 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004849 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007640 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007722 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013970 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008289 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007030 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005423 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008737 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005281 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.004610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.2589 % / 1.2238 %
||T1||/||T2|| : 8.1512
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 | | -0.700813 |
| 3 2 | 1 1 | 7 | | 0.700813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008432 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004879 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005886 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005886 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007553 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007123 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005129 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007553 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006421 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012017 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008171 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019481 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009972 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007553 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007123 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005129 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007553 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005040 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010744 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005507 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005040 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005507 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005040 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006237 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005040 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014989 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.020030 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005885 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005200 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006421 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012017 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019481 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008171 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009972 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014989 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020030 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005200 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005885 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005638 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005608 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005451 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004989 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005638 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006243 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022733 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005587 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005638 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005608 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004909 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020438 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008871 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017833 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012156 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014706 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005608 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005676 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007322 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008632 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005691 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011964 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017797 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005983 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008335 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006838 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005372 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008871 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017833 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012156 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014706 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005608 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004909 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005451 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005676 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007322 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011964 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017797 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005983 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008335 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006838 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005372 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005587 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004989 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005638 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006243 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020438 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005691 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022733 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008632 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005372 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005372 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.005003 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007447 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006593 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005575 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019522 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010561 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007447 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006593 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005340 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005575 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019522 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010561 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005340 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007018 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007018 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009040 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008068 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008308 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007158 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005421 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005565 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015863 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010670 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005641 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008068 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007158 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009040 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015863 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010670 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005421 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005565 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008308 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.004871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0475 %
Double Excitation Contribution (+/-): 0.8024 % / 99.1501 %
||T1||/||T2|| : 0.0218
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 | | -0.015386 |
| 3 2 | 1 1 | 7 | | 0.015386 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.515629 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.768774 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209419 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.004358
Printed all double excitations greater than 0.199953
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= 0.942772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.851905 23.181512
2 0.869931 23.672033
3 0.945521 25.728937
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= 0.945521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.851905 23.181502
2 0.869931 23.672024
3 0.945449 25.726973
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.095262409712745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6816 %
Double Excitation Contribution (+/-): 0.2417 % / 1.0767 %
||T1||/||T2|| : 8.6516
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 | | 0.700857 |
| 3 2 | 1 1 | 7 | | 0.700857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005613 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005613 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007298 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006719 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004866 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005192 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009077 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006351 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005620 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010978 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007822 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017895 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009267 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005192 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009077 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006351 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006719 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004866 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007298 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008718 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009533 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008718 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013231 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018957 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005588 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005215 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005620 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010978 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017895 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007822 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009267 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013231 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018957 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005215 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005588 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005056 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004858 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005655 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006133 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019884 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004918 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005665 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005690 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004783 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018553 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008973 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017521 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012339 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014686 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005534 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005749 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007386 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007478 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005910 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012075 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017667 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006057 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008345 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006718 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005279 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008973 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017521 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012339 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014686 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005534 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005690 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004783 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005056 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005749 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007386 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012075 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017667 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006057 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008345 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006718 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005279 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004918 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005665 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004858 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005655 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006133 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018553 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005910 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019884 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007478 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007276 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006284 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005772 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004645 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018987 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010113 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007276 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006284 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005204 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005772 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004645 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018987 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010113 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005204 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006778 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006778 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007695 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008708 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005276 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007596 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006990 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005405 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013937 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008284 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004845 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007596 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007695 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013937 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008284 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006990 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005405 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008708 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005276 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.004593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5287 %
Double Excitation Contribution (+/-): 0.2569 % / 1.2144 %
||T1||/||T2|| : 8.1833
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 | | -0.700853 |
| 3 2 | 1 1 | 7 | | 0.700853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008433 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004859 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005890 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005890 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007545 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007071 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005102 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007545 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006405 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011992 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008160 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019340 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009928 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007545 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007071 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005102 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007545 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005029 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010682 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005477 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005029 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005477 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005029 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006227 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005029 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014887 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019908 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005863 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005164 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006405 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011992 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019340 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008160 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009928 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014887 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019908 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005164 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005863 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005630 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005593 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005447 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004974 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005630 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006241 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022633 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005630 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005593 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004903 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020346 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008821 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017743 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012075 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014627 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005593 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005675 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007319 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008627 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005685 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011888 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017716 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005959 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008317 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006826 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005363 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008821 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017743 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012075 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014627 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005593 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004903 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005447 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005675 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007319 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011888 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017716 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005959 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008317 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006826 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005363 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004974 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005630 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006241 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020346 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005685 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022633 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008627 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005363 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005363 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007411 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006577 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005560 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019362 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010507 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007411 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006577 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005333 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005560 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019362 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010507 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005333 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007017 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007017 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009013 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008048 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008293 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007114 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005388 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005547 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015822 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010659 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005635 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008048 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007114 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009013 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015822 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010659 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005388 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005547 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008293 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0430 %
Double Excitation Contribution (+/-): 0.8025 % / 99.1545 %
||T1||/||T2|| : 0.0207
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 | | -0.014635 |
| 3 2 | 1 1 | 7 | | 0.014635 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.517357 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.767271 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209643 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.004146
Printed all double excitations greater than 0.199957
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= 0.869931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852019 23.184603
2 0.870058 23.675474
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= 0.870058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852018 23.184603
2 0.870058 23.675473
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.170653659812075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6884 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0712 %
||T1||/||T2|| : 8.6744
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 | | 0.700880 |
| 3 2 | 1 1 | 7 | | 0.700880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007290 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006686 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004850 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005187 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009068 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006345 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005610 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007817 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017801 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009235 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005187 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009068 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006345 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006686 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004850 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007290 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008706 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009519 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008706 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013158 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018873 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005569 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005190 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005610 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010965 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017801 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007817 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009235 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013158 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018873 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005190 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005569 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004848 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005650 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006130 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019827 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004917 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005664 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005688 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004779 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018500 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008943 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017463 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012289 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014638 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005526 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005747 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007383 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007472 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005906 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012028 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017617 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006045 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008334 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006710 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005273 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008943 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017463 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012289 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014638 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005526 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005688 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004779 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005747 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007383 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012028 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017617 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006045 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008334 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006710 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005273 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004917 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005664 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004848 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005650 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006130 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018500 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005906 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019827 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007472 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007252 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006275 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005769 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018886 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010077 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007252 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006275 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005769 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018886 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010077 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007678 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008695 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007560 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006953 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005391 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013912 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008278 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004842 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007560 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007678 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013912 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008278 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006953 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005391 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008695 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.004581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.2555 % / 1.2079 %
||T1||/||T2|| : 8.2058
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 | | -0.700881 |
| 3 2 | 1 1 | 7 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008429 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004847 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005888 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005888 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007539 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007035 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005086 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007539 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006393 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011977 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008154 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019234 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009893 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007539 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007035 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005086 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007539 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005025 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010640 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005459 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005025 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005459 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005025 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006222 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005025 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014806 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019808 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005841 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005135 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006393 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011977 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019234 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008154 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009893 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014806 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019808 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005135 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005841 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005624 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005584 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005444 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004964 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005624 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006238 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022570 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004848 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005624 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005584 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005781 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004899 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020290 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008788 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017684 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012022 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014576 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005584 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005673 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007316 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008619 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005681 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011839 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017664 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005946 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008307 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006818 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005357 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008788 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017684 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012022 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014576 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005584 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005781 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004899 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005444 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005673 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007316 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011839 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017664 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005946 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008307 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006818 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005357 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004848 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004964 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005624 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006238 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020290 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005681 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022570 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008619 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005357 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005357 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007382 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006564 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005555 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019245 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010464 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007382 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006564 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005329 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005555 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019245 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010464 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005329 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007015 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007015 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008994 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008030 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008283 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005421 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007081 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005360 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005531 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015790 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010651 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005631 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008030 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007081 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008994 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015790 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010651 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005360 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005531 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008283 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005421 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.004839
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852045 23.185337
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.188665845071242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6897 %
Double Excitation Contribution (+/-): 0.2401 % / 1.0701 %
||T1||/||T2|| : 8.6787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700885 |
| 3 2 | 1 1 | 7 | | 0.700885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007287 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006682 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004848 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005184 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009065 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006344 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005608 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010963 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007816 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017785 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009229 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005184 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009065 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006344 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006682 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004848 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007287 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008703 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009516 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008703 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013144 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018856 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005564 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005186 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005608 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010963 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017785 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007816 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009229 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013144 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018856 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005186 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005564 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004845 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005649 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006128 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019818 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004916 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005687 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004777 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018491 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008939 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017454 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012282 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014630 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005524 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005746 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007382 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007467 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005904 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012021 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017609 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006042 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008332 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006708 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005272 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008939 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017454 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012282 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014630 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005524 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005687 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004777 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005746 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007382 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012021 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017609 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006042 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008332 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006708 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005272 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004916 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004845 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005649 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006128 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018491 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005904 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019818 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007467 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007246 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006273 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005768 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018867 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010070 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007246 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006273 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005768 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018867 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010070 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007674 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008693 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007553 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006944 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005388 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013906 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008277 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004841 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007553 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007674 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013906 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008277 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006944 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005388 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008693 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004579
*******************************************************************************
--------------------------
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= 0.737144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199079262 16.8685527553
2 0.6983841488 19.0039994003
3 0.7342762358 19.9806727682
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.420803385222683
@@ 5 2 -108.342327162604860
@@ 5 3 -108.306435075660531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9707 %
Double Excitation Contribution : 4.0293 %
||T1||/||T2|| : 4.8804
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 | | -0.674997 |
| 7 3 | 1 1 | 37 | | 0.674997 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4972 %
Double Excitation Contribution : 5.5028 %
||T1||/||T2|| : 4.1440
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 | | 0.628061 |
| 5 1 | 1 2 | 15 | | 0.470631 |
| 6 2 | 1 1 | 29 | | 0.393462 |
| 7 3 | 1 1 | 37 | | 0.393462 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6028 %
Double Excitation Contribution : 7.3972 %
||T1||/||T2|| : 3.5382
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 | | -0.457590 |
| 1 5 | 2 1 | 46 | | 0.253307 |
| 5 1 | 1 2 | 15 | | 0.783994 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066439 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071067 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076042 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062073 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062073 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076042 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054396
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= 0.734276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619913 16.868703
2 0.698387 19.004068
3 0.734279 19.980740
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.306432611176632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9707 %
Double Excitation Contribution : 4.0293 %
||T1||/||T2|| : 4.8804
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 | | -0.674997 |
| 7 3 | 1 1 | 37 | | 0.674997 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4973 %
Double Excitation Contribution : 5.5027 %
||T1||/||T2|| : 4.1440
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 | | 0.628042 |
| 5 1 | 1 2 | 15 | | 0.470663 |
| 6 2 | 1 1 | 29 | | 0.393456 |
| 7 3 | 1 1 | 37 | | 0.393456 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6041 %
Double Excitation Contribution : 7.3959 %
||T1||/||T2|| : 3.5385
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 | | -0.457623 |
| 1 5 | 2 1 | 46 | | 0.253297 |
| 5 1 | 1 2 | 15 | | 0.783982 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066430 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071058 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076031 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062064 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062064 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076031 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054391
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= 0.698387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619991 16.870809
2 0.698433 19.005323
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.342278518682974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9790 %
Double Excitation Contribution : 4.0210 %
||T1||/||T2|| : 4.8856
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 | | -0.675029 |
| 7 3 | 1 1 | 37 | | 0.675029 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072266 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5095 %
Double Excitation Contribution : 5.4905 %
||T1||/||T2|| : 4.1489
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 | | 0.628195 |
| 5 1 | 1 2 | 15 | | 0.470750 |
| 6 2 | 1 1 | 29 | | 0.393362 |
| 7 3 | 1 1 | 37 | | 0.393362 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046864
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620154 16.875242
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620153 16.875234
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.420557842230835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9955 %
Double Excitation Contribution : 4.0045 %
||T1||/||T2|| : 4.8961
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 | | -0.675087 |
| 7 3 | 1 1 | 37 | | 0.675087 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071926 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040022
*******************************************************************************
--------------------------
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= 0.672759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5365193300 14.5994336250
2 0.5772458964 15.7076598712
3 0.6709638101 18.2578540290
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.504191981436747
@@ 5 2 -108.463465415022625
@@ 5 3 -108.369747501296800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5037 %
||T1||/||T2|| : 12.1945
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 | | 0.663581 |
| 6 2 | 2 1 | 30 | | -0.217524 |
| 7 3 | 1 1 | 37 | | 0.663581 |
| 7 3 | 2 1 | 38 | | -0.217524 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5701 %
||T1||/||T2|| : 11.8640
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 | | -0.675460 |
| 7 3 | 1 1 | 37 | | 0.675460 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9193 %
||T1||/||T2|| : 9.3533
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 | | 0.569273 |
| 1 5 | 2 1 | 46 | | 0.258904 |
| 5 1 | 1 2 | 15 | | 0.745685 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
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= 0.670964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536520 14.599451
2 0.577247 15.707690
3 0.670963 18.257825
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.369748585391861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5037 %
||T1||/||T2|| : 12.1945
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 | | 0.663581 |
| 6 2 | 2 1 | 30 | | -0.217525 |
| 7 3 | 1 1 | 37 | | 0.663581 |
| 7 3 | 2 1 | 38 | | -0.217525 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5701 %
||T1||/||T2|| : 11.8640
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 | | -0.675460 |
| 7 3 | 1 1 | 37 | | 0.675460 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.2109 % / 0.9193 %
||T1||/||T2|| : 9.3533
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 | | 0.569273 |
| 1 5 | 2 1 | 46 | | 0.258904 |
| 5 1 | 1 2 | 15 | | 0.745685 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
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= 0.577247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536604 14.601750
2 0.577356 15.710643
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= 0.577356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536604 14.601749
2 0.577355 15.710642
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.463355840363491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3337 %
Double Excitation Contribution (+/-): 0.1638 % / 0.5024 %
||T1||/||T2|| : 12.2103
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 | | 0.663586 |
| 6 2 | 2 1 | 30 | | -0.217510 |
| 7 3 | 1 1 | 37 | | 0.663586 |
| 7 3 | 2 1 | 38 | | -0.217510 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004360 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004360 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004147 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010521 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003983 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004465 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005062 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006786 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003606 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003437 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004201 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004013 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003730 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008764 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003688 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005568 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008073 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003457 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005103 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003319 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013646 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003437 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004201 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004013 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005568 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008073 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003457 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005103 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003319 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003730 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008764 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003688 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003394 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010521 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009020 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003983 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005540 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004490 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003841 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003528 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013646 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004147 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006786 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004465 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005062 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003606 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004366 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004770 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004366 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004770 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004190 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004176 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009246 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009246 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004181 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003359 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003495 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010044 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010044 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004176 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005770 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005863 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004177 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004190 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003359 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003740 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010190 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005023 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007045 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004857 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003660 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005245 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008204 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003911 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004272 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010190 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004272 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007384 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003740 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005559 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003266 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004190 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010044 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004176 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004190 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009246 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004181 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003359 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003495 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004176 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010044 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005770 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005863 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004177 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009246 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003359 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010190 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004272 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003740 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007384 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005023 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007045 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003660 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005245 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008204 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003911 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010190 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004272 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004857 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005559 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003266 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004201 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004201 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006808 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009020 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005540 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004490 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003841 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003528 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2963 %
Double Excitation Contribution (+/-): 0.1349 % / 0.5687 %
||T1||/||T2|| : 11.8792
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 | | -0.675473 |
| 7 3 | 1 1 | 37 | | 0.675473 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004203 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008038 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011578 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004368 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007031 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005985 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007752 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005497 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004476 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005730 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004147 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004337 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003645 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004064 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004535 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007349 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006078 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009558 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003415 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005467 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003630 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014102 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003372 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003645 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004167 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004064 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006078 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009558 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003415 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005467 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003630 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004535 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007349 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004337 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003372 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008342 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008038 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011578 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004330 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007752 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003808 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005497 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004476 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004368 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014102 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004203 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005730 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007031 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005985 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004147 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004170 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004170 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004355 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003730 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003430 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004099 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009229 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004242 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003839 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010267 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005771 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005681 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006019 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004412 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004592 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003474 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004006 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003446 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003739 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005788 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009981 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005365 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008427 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003609 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005554 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003385 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005235 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008463 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004005 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004207 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003755 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005388 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004355 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003730 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003430 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005771 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004592 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009229 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004242 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003474 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003839 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004099 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010267 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005681 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006019 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004412 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003755 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004006 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005788 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003446 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005365 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008427 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003385 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005235 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008463 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004005 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009981 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004207 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003609 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005554 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005388 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004410 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005948 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003365 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006279 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003488 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003745 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006682 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004410 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005948 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003365 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006279 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008342 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003488 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004330 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003808 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003745 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003355
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536646 14.602889
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.504064990705771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3349 %
Double Excitation Contribution (+/-): 0.1635 % / 0.5015 %
||T1||/||T2|| : 12.2212
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 | | 0.663569 |
| 6 2 | 2 1 | 30 | | -0.217541 |
| 7 3 | 1 1 | 37 | | 0.663569 |
| 7 3 | 2 1 | 38 | | -0.217541 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004356 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004356 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004145 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010493 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003982 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004450 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005058 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006779 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003603 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003433 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004199 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004000 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003722 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008753 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003686 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005545 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008047 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003454 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005099 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003320 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013618 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003433 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004199 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004000 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005545 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008047 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003454 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005099 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003320 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003722 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008753 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003686 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003393 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006783 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010493 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009017 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003982 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005534 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004489 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003840 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003529 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013618 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004145 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006779 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004450 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005058 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003603 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004362 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004769 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004362 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004769 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004191 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004173 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009237 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009237 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004172 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003357 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003487 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010038 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010038 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004173 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005762 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005858 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004175 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004182 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003357 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003739 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010184 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005005 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007030 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004851 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003658 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005240 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008196 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003908 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010184 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004270 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007383 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003739 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005557 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003264 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004191 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010038 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004173 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004182 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009237 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004172 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003357 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003487 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004173 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010038 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005762 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005858 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004175 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009237 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003357 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010184 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004270 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003739 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007383 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005005 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007030 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003658 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005240 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008196 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003908 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010184 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004270 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004851 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005557 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003264 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004199 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004199 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006783 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009017 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005534 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004489 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003840 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003529 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
*******************************************************************************
--------------------------
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= 0.883525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5090736670 13.8525991444
2 0.7819848594 21.2788904550
3 0.8776711808 23.8826477101
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.531637644427207
@@ 6 2 -108.258726452066469
@@ 6 3 -108.163040130671320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6756 %
Double Excitation Contribution : 6.3244 %
||T1||/||T2|| : 3.8486
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 | | 0.944360 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061013 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0298 %
Double Excitation Contribution : 6.9702 %
||T1||/||T2|| : 3.6533
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 | | 0.957564 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2150 %
Double Excitation Contribution : 5.7850 %
||T1||/||T2|| : 4.0356
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 | | 0.962793 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065772 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057662 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082754 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057880 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048104
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= 0.877671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509074 13.852597
2 0.781984 21.278864
3 0.877682 23.882955
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.163028848470745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6756 %
Double Excitation Contribution : 6.3244 %
||T1||/||T2|| : 3.8486
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 | | 0.944361 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061014 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0298 %
Double Excitation Contribution : 6.9702 %
||T1||/||T2|| : 3.6533
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 | | 0.957564 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2171 %
Double Excitation Contribution : 5.7829 %
||T1||/||T2|| : 4.0364
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 | | 0.962804 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065755 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057647 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082735 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057865 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048095
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= 0.781984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509118 13.853793
2 0.782018 21.279784
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.258693599341029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7144 %
Double Excitation Contribution : 6.2856 %
||T1||/||T2|| : 3.8613
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 | | 0.944569 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130374 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.084673 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060890 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0827 %
Double Excitation Contribution : 6.9173 %
||T1||/||T2|| : 3.6683
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 | | 0.957854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055173 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093344 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.089877 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056194 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.068774 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064447 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052602
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509246 13.857287
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509246 13.857287
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 -108.531465379428141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8074 %
Double Excitation Contribution : 6.1926 %
||T1||/||T2|| : 3.8921
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 | | 0.945066 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129084 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083745 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060571 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049770
*******************************************************************************
--------------------------
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= 0.874253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545123719 12.3679107802
2 0.7717064227 20.9991999664
3 0.8691171439 23.6498805262
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.586198939536672
@@ 6 2 -108.269004888709446
@@ 6 3 -108.171594167543432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
||T1||/||T2|| : 8.6110
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 | | 0.960135 |
| 6 1 | 2 2 | 10 | | -0.243391 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
||T1||/||T2|| : 7.2306
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 | | 0.970428 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.3543 % / 1.4259 %
||T1||/||T2|| : 7.4280
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 | | 0.973253 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.869117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454508 12.367796
2 0.771697 20.998946
3 0.869114 23.649797
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.171597250933729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
||T1||/||T2|| : 8.6110
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 | | 0.960135 |
| 6 1 | 2 2 | 10 | | -0.243390 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
||T1||/||T2|| : 7.2306
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 | | 0.970430 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.3543 % / 1.4258 %
||T1||/||T2|| : 7.4280
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 | | 0.973255 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.771697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454569 12.369451
2 0.771724 20.999680
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.268987237159479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0671 %
||T1||/||T2|| : 8.6340
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 | | 0.960190 |
| 6 1 | 2 2 | 10 | | -0.243316 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024673 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026980 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045890 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026303 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1368 %
Double Excitation Contribution (+/-): 0.2520 % / 1.6112 %
||T1||/||T2|| : 7.2575
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 | | 0.970529 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045748 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045922 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027674 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.029930 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027300
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454756 12.374537
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454756 12.374539
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 -108.585955345527765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6960 %
Double Excitation Contribution (+/-): 0.2532 % / 1.0508 %
||T1||/||T2|| : 8.6999
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 | | 0.960337 |
| 6 1 | 2 2 | 10 | | -0.243136 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024417 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026813 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045354 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025999 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022838
*******************************************************************************
--------------------------
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= 0.883525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5090736670 13.8525991444
2 0.7819848594 21.2788904550
3 0.8776711808 23.8826477101
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.531637644427207
@@ 7 2 -108.258726452066469
@@ 7 3 -108.163040130671320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6756 %
Double Excitation Contribution : 6.3244 %
||T1||/||T2|| : 3.8486
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 | | 0.944360 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061013 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0298 %
Double Excitation Contribution : 6.9702 %
||T1||/||T2|| : 3.6533
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 | | 0.957564 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2150 %
Double Excitation Contribution : 5.7850 %
||T1||/||T2|| : 4.0356
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 | | 0.962793 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057880 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070033 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057662 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065772 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048104
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= 0.877671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509074 13.852597
2 0.781984 21.278864
3 0.877682 23.882955
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.163028848470745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6756 %
Double Excitation Contribution : 6.3244 %
||T1||/||T2|| : 3.8486
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 | | 0.944361 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061014 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0298 %
Double Excitation Contribution : 6.9702 %
||T1||/||T2|| : 3.6533
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 | | 0.957564 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2171 %
Double Excitation Contribution : 5.7829 %
||T1||/||T2|| : 4.0364
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 | | 0.962804 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057865 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070013 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057647 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065755 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048095
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= 0.781984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509118 13.853793
2 0.782018 21.279784
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.258693599341029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7144 %
Double Excitation Contribution : 6.2856 %
||T1||/||T2|| : 3.8613
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 | | 0.944569 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.084673 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060890 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130374 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0827 %
Double Excitation Contribution : 6.9173 %
||T1||/||T2|| : 3.6683
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 | | 0.957854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056194 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.089877 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.068774 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093344 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055173 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064447 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052602
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509246 13.857287
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509246 13.857287
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 -108.531465379428141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8074 %
Double Excitation Contribution : 6.1926 %
||T1||/||T2|| : 3.8921
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 | | 0.945066 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083745 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060571 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129084 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049770
*******************************************************************************
--------------------------
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= 0.874253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545123719 12.3679107802
2 0.7717064227 20.9991999664
3 0.8691171439 23.6498805262
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.586198939536672
@@ 7 2 -108.269004888709446
@@ 7 3 -108.171594167543446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
||T1||/||T2|| : 8.6110
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 | | 0.960135 |
| 7 1 | 2 2 | 10 | | -0.243391 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
||T1||/||T2|| : 7.2306
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 | | 0.970428 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.3543 % / 1.4259 %
||T1||/||T2|| : 7.4280
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 | | 0.973253 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.869117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454508 12.367796
2 0.771697 20.998946
3 0.869114 23.649797
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.171597250933729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0728 %
||T1||/||T2|| : 8.6110
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 | | 0.960135 |
| 7 1 | 2 2 | 10 | | -0.243390 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.2538 % / 1.6230 %
||T1||/||T2|| : 7.2306
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 | | 0.970430 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.3543 % / 1.4258 %
||T1||/||T2|| : 7.4280
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 | | 0.973255 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
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= 0.771697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454569 12.369451
2 0.771724 20.999680
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.268987237159479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0671 %
||T1||/||T2|| : 8.6340
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 | | 0.960190 |
| 7 1 | 2 2 | 10 | | -0.243316 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025180 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045890 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024673 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026980 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1368 %
Double Excitation Contribution (+/-): 0.2520 % / 1.6112 %
||T1||/||T2|| : 7.2575
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 | | 0.970529 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027674 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045922 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045748 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.029930 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027300
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454756 12.374537
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454756 12.374539
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 -108.585955345527765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6960 %
Double Excitation Contribution (+/-): 0.2532 % / 1.0508 %
||T1||/||T2|| : 8.6999
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 | | 0.960337 |
| 7 1 | 2 2 | 10 | | -0.243136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024861 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045354 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024417 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026813 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022838
*******************************************************************************
--------------------------
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= 1.124019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6106915960 16.6177636517
2 0.6189639577 16.8428660644
3 1.1162076180 30.3735543512
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.430019715476533
@@ 8 2 -108.421747353771508
@@ 8 3 -107.924503693457822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2968 %
Double Excitation Contribution : 2.7032 %
||T1||/||T2|| : 5.9995
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 | | -0.675784 |
| 7 2 | 1 1 | 7 | | 0.675784 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012691 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007073 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018272 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009584 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009584 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012691 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018272 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007073 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007475 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007151 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008885 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006777 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009635 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007475 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011160 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012337 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006777 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011647 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007475 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008885 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006777 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009635 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011160 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012337 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007475 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007151 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006777 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011647 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026688 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009736 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021026 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018409 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013716 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012691 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011343 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015811 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012271 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014826 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006720 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011735 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006577 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018409 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021026 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012691 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026688 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015811 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011343 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012271 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014826 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006720 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011735 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013716 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009736 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.006577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8707 %
Double Excitation Contribution : 4.1293 %
||T1||/||T2|| : 4.8184
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 | | 0.674648 |
| 7 2 | 1 1 | 7 | | 0.674648 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0186 %
Double Excitation Contribution : 8.9814 %
||T1||/||T2|| : 3.1834
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 | | 0.653556 |
| 7 2 | 2 1 | 8 | | -0.653596 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074865 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064576 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074861 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059938
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= 1.116208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610705 16.618115
2 0.618983 16.843389
3 1.116233 30.374241
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.924478477043749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution : 2.7029 %
||T1||/||T2|| : 5.9998
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 | | -0.675785 |
| 7 2 | 1 1 | 7 | | 0.675785 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012692 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007078 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018273 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009585 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009585 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012692 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018273 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007078 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007476 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007150 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008882 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006776 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009630 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007476 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011159 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012336 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006776 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011648 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007476 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008882 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006776 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009630 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011159 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012336 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007476 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007150 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006776 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011648 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026683 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009733 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021021 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018402 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013714 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012692 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011342 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015805 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012270 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014825 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006718 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011733 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006578 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018402 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021021 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012692 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026683 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015805 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011342 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012270 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014825 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006718 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011733 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013714 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009733 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.006576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8707 %
Double Excitation Contribution : 4.1293 %
||T1||/||T2|| : 4.8184
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 | | 0.674648 |
| 7 2 | 1 1 | 7 | | 0.674648 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0266 %
Double Excitation Contribution : 8.9734 %
||T1||/||T2|| : 3.1850
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 | | 0.653586 |
| 7 2 | 2 1 | 8 | | -0.653626 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074819 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064542 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074814 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190816
Printed all double excitations greater than 0.059911
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= 0.618983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611532 16.640628
2 0.620156 16.875307
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= 0.620156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611530 16.640589
2 0.620154 16.875249
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.420557298889534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3359 %
Double Excitation Contribution : 2.6641 %
||T1||/||T2|| : 6.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675917 |
| 7 2 | 1 1 | 7 | | 0.675917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.006529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9958 %
Double Excitation Contribution : 4.0042 %
||T1||/||T2|| : 4.8963
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 | | 0.675089 |
| 7 2 | 1 1 | 7 | | 0.675089 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071921 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040021
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611541 16.640881
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.429170166135521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3359 %
Double Excitation Contribution : 2.6641 %
||T1||/||T2|| : 6.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675917 |
| 7 2 | 1 1 | 7 | | 0.675917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.006529
*******************************************************************************
--------------------------
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= 1.067311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5767490048 15.6941387629
2 0.6047154788 16.4551452322
3 0.9733876446 26.4872251823
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.463962306624538
@@ 8 2 -108.435995832614964
@@ 8 3 -108.067323666851195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2851 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5772 %
||T1||/||T2|| : 11.7849
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 | | 0.675451 |
| 7 2 | 1 1 | 7 | | 0.675451 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004193 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005270 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004019 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007018 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004028 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004548 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004986 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004548 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003816 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004986 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004028 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004181 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004193 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008547 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004019 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007018 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004352 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005270 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004181 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004374 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003733 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010325 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004109 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004652 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004313 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003920 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005806 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005737 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006057 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004430 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009302 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003490 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005513 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008549 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003668 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005598 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003413 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004015 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010038 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004222 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005809 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003768 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003771 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005272 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008517 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004025 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003462 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003745 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005407 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004374 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003733 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009302 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004313 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003490 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003920 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005806 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010325 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005737 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006057 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004109 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004430 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004652 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004015 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005809 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003462 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005513 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008549 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003413 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005272 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008517 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004025 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003768 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003771 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010038 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004222 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003745 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003668 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005598 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005407 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004434 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005981 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004078 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013851 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003401 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006268 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009787 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008764 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004678 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006633 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003388 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006332 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003443 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005502 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003638 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007185 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006016 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006716 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004612 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007441 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005802 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004174 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004434 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005981 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004078 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008547 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008764 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004678 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004352 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003401 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006268 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009787 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003388 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006332 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013851 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007185 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003443 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005502 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003638 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006016 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006716 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004612 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007441 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005802 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004174 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006633 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7582 %
Double Excitation Contribution (+/-): 0.1713 % / 1.0704 %
||T1||/||T2|| : 8.9180
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 | | 0.680249 |
| 7 2 | 1 1 | 7 | | -0.680249 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038417 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1701 %
Double Excitation Contribution (+/-): 0.8703 % / 93.9596 %
||T1||/||T2|| : 0.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.190287 |
| 8 1 | 1 2 | 4 | | -0.117932 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.642025 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.642025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.045476
Printed all double excitations greater than 0.194761
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= 0.973388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576874 15.697546
2 0.604961 16.461827
3 0.975662 26.549112
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= 0.975662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576873 15.697504
2 0.604958 16.461746
3 0.975612 26.547749
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.065099440559834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2874 %
Double Excitation Contribution (+/-): 0.1371 % / 0.5755 %
||T1||/||T2|| : 11.8038
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 | | 0.675463 |
| 7 2 | 1 1 | 7 | | 0.675463 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004186 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005268 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004016 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007011 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004029 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004543 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004984 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004543 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003815 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004984 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004029 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004179 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004186 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008507 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004016 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007011 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004346 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005268 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004179 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004368 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003732 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003438 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010313 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004107 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004644 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004298 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003907 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005798 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005725 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006049 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004428 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009288 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003487 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005484 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008529 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003654 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005591 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003407 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004012 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010026 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004219 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005804 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003764 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003765 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005264 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008508 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004021 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003458 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003744 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005403 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004368 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003732 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003438 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009288 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004298 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003487 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003907 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005798 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010313 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005725 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006049 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004107 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004428 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004644 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004012 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005804 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003458 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005484 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008529 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003407 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005264 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008508 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004021 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003764 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003765 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010026 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004219 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003744 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003654 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005591 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005403 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003683 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004429 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005974 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004073 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013803 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006243 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003382 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006235 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009746 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008721 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004677 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006611 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003383 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006323 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003437 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005495 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003636 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007159 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006010 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006710 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004595 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007423 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005784 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004167 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003683 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004429 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005974 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004073 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008507 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008721 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004677 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004346 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003382 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006235 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009746 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003383 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006323 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013803 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006243 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007159 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003437 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005495 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003636 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006010 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006710 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004595 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007423 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005784 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004167 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006611 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7664 %
Double Excitation Contribution (+/-): 0.1706 % / 1.0631 %
||T1||/||T2|| : 8.9478
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 | | 0.680277 |
| 7 2 | 1 1 | 7 | | -0.680277 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038130 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2588 %
Double Excitation Contribution (+/-): 0.8668 % / 93.8744 %
||T1||/||T2|| : 0.2356
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 | | 0.192332 |
| 8 1 | 1 2 | 4 | | -0.118292 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.641553 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.641553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.045864
Printed all double excitations greater than 0.194670
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= 0.604958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577324 15.709790
2 0.605814 16.485047
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= 0.605814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577324 15.709776
2 0.605813 16.485023
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.434897847343152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1350 % / 0.5690 %
||T1||/||T2|| : 11.8761
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 | | 0.675466 |
| 7 2 | 1 1 | 7 | | 0.675466 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.1680 % / 1.0381 %
||T1||/||T2|| : 9.0507
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 | | 0.680368 |
| 7 2 | 1 1 | 7 | | -0.680368 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037157 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577341 15.710248
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.463370311398904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1350 % / 0.5690 %
||T1||/||T2|| : 11.8761
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 | | 0.675466 |
| 7 2 | 1 1 | 7 | | 0.675466 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6956586573
Total MP2 energy: -109.0187043968
Total CC2 energy: -109.0207798666
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7186305 | 19.55493 | 157721.169 | 95.73 |
| ^1Ag | 2 | 0.7785898 | 21.18651 | 170880.717 | 96.97 |
| ^1Ag | 3 | 0.8162228 | 22.21055 | 179140.200 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6545450 | 17.81107 | 143656.015 | 99.09 |
| ^3Ag | 2 | 0.7263339 | 19.76455 | 159411.865 | 98.96 |
| ^3Ag | 3 | 0.8108023 | 22.06305 | 177950.525 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 |
| ^1B3u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 |
| ^1B3u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 |
| ^3B3u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 |
| ^3B3u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 |
| ^1B2u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 |
| ^1B2u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 |
| ^3B2u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 |
| ^3B2u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8789001 | 23.91609 | 192896.281 | 97.34 |
| ^1B1g | 2 | 0.8828365 | 24.02320 | 193760.218 | 97.46 |
| ^1B1g | 3 | 1.2235496 | 33.29448 | 268538.097 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8646409 | 23.52808 | 189766.747 | 99.25 |
| ^3B1g | 2 | 0.8840708 | 24.05679 | 194031.108 | 99.17 |
| ^3B1g | 3 | 1.2084136 | 32.88261 | 265216.132 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6318953 | 17.19475 | 138684.996 | 97.86 |
| ^1B1u | 2 | 0.7061610 | 19.21562 | 154984.420 | 96.78 |
| ^1B1u | 3 | 0.7350476 | 20.00166 | 161324.296 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5445378 | 14.81763 | 119512.240 | 99.52 |
| ^3B1u | 2 | 0.5841953 | 15.89676 | 128216.044 | 99.49 |
| ^3B1u | 3 | 0.6755953 | 18.38388 | 148276.018 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 |
| ^1B2g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 |
| ^1B2g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 |
| ^3B2g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 |
| ^3B2g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 |
| ^1B3g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 |
| ^1B3g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 |
| ^3B3g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 |
| ^3B3g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6191129 | 16.84692 | 135879.575 | 98.17 |
| ^1Au | 2 | 0.6318952 | 17.19474 | 138684.960 | 97.86 |
| ^1Au | 3 | 1.1352449 | 30.89159 | 249157.464 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5841961 | 15.89678 | 128216.216 | 99.49 |
| ^3Au | 2 | 0.6188542 | 16.83988 | 135822.795 | 99.33 |
| ^3Au | 3 | 1.1169140 | 30.39278 | 245134.288 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3021493388
2 ^1Ag -108.2421900266
3 ^1Ag -108.2045570505
1 ^3Ag -108.3662348953
2 ^3Ag -108.2944459618
3 ^3Ag -108.2099776073
1 ^1B3u -108.4239358484
2 ^1B3u -108.2753003984
3 ^1B3u -108.1870129594
1 ^3B3u -108.5227307837
2 ^3B3u -108.2941853096
3 ^3B3u -108.2007653084
1 ^1B2u -108.4239358484
2 ^1B2u -108.2753003984
3 ^1B2u -108.1870129594
1 ^3B2u -108.5227307837
2 ^3B2u -108.2941853096
3 ^3B2u -108.2007653084
1 ^1B1g -108.1418797322
2 ^1B1g -108.1379433448
3 ^1B1g -107.7972302587
1 ^3B1g -108.1561389416
2 ^3B1g -108.1367090806
3 ^3B1g -107.8123662445
1 ^1B1u -108.3888845241
2 ^1B1u -108.3146188851
3 ^1B1u -108.2857322814
1 ^3B1u -108.4762420282
2 ^3B1u -108.4365845778
3 ^3B1u -108.3451846103
1 ^1B2g -108.5076054914
2 ^1B2g -108.2355592503
3 ^1B2g -108.1317149055
1 ^3B2g -108.5630313326
2 ^3B2g -108.2449646563
3 ^3B2g -108.1411224373
1 ^1B3g -108.5076054914
2 ^1B3g -108.2355592503
3 ^1B3g -108.1317149055
1 ^3B3g -108.5630313326
2 ^3B3g -108.2449646563
3 ^3B3g -108.1411224373
1 ^1Au -108.4016669645
2 ^1Au -108.3888846901
3 ^1Au -107.8855349172
1 ^3Au -108.4365837980
2 ^3Au -108.4019256728
3 ^3Au -107.9038658576
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0207798666
Total CCSD energy: -109.0289950434
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7188295 | 19.56035 | 157764.849 | 94.76 |
| ^1Ag | 2 | 0.7726951 | 21.02610 | 169586.964 | 95.40 |
| ^1Ag | 3 | 0.8232820 | 22.40264 | 180689.515 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6528389 | 17.76465 | 143281.565 | 98.92 |
| ^3Ag | 2 | 0.7246494 | 19.71871 | 159042.153 | 98.73 |
| ^3Ag | 3 | 0.8199612 | 22.31228 | 179960.682 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 |
| ^1B3u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 |
| ^1B3u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 |
| ^3B3u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 |
| ^3B3u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 |
| ^1B2u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 |
| ^1B2u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 |
| ^3B2u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 |
| ^3B2u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8699337 | 23.67210 | 190928.384 | 96.11 |
| ^1B1g | 2 | 0.8733328 | 23.76459 | 191674.392 | 96.17 |
| ^1B1g | 3 | 1.0633953 | 28.93646 | 233388.287 | 4.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8561577 | 23.29724 | 187904.897 | 98.94 |
| ^3B1g | 2 | 0.8745713 | 23.79830 | 191946.221 | 98.83 |
| ^3B1g | 3 | 1.0441186 | 28.41191 | 229157.538 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6237773 | 16.97384 | 136903.295 | 96.60 |
| ^1B1u | 2 | 0.7013980 | 19.08601 | 153939.070 | 95.38 |
| ^1B1u | 3 | 0.7371435 | 20.05870 | 161784.297 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5370103 | 14.61279 | 117860.131 | 99.41 |
| ^3B1u | 2 | 0.5785537 | 15.74325 | 126977.869 | 99.37 |
| ^3B1u | 3 | 0.6727593 | 18.30671 | 147653.593 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 |
| ^1B2g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 |
| ^1B2g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 |
| ^3B2g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 |
| ^3B2g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 |
| ^1B3g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 |
| ^1B3g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 |
| ^3B3g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 |
| ^3B3g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6140642 | 16.70954 | 134771.507 | 97.59 |
| ^1Au | 2 | 0.6237773 | 16.97384 | 136903.295 | 96.60 |
| ^1Au | 3 | 1.1240191 | 30.58612 | 246693.678 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5785554 | 15.74329 | 126978.224 | 99.37 |
| ^3Au | 2 | 0.6096137 | 16.58843 | 133794.733 | 98.99 |
| ^3Au | 3 | 1.0673112 | 29.04301 | 234247.729 | 12.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3101654952
2 ^1Ag -108.2562999752
3 ^1Ag -108.2057130266
1 ^3Ag -108.3761561905
2 ^3Ag -108.3043456703
3 ^3Ag -108.2090338383
1 ^1B3u -108.4386260187
2 ^1B3u -108.2857943206
3 ^1B3u -108.2014351317
1 ^3B3u -108.5339678373
2 ^3B3u -108.3048991458
3 ^3B3u -108.2162548192
1 ^1B2u -108.4386260187
2 ^1B2u -108.2857943206
3 ^1B2u -108.2014351317
1 ^3B2u -108.5339678373
2 ^3B2u -108.3048991458
3 ^3B2u -108.2162548192
1 ^1B1g -108.1590613092
2 ^1B1g -108.1556622450
3 ^1B1g -107.9655997526
1 ^3B1g -108.1728373292
2 ^3B1g -108.1544237017
3 ^3B1g -107.9848764667
1 ^1B1u -108.4052177290
2 ^1B1u -108.3275970268
3 ^1B1u -108.2918515410
1 ^3B1u -108.4919847686
2 ^3B1u -108.4504412969
3 ^3B1u -108.3562357645
1 ^1B2g -108.5186390740
2 ^1B2g -108.2464039343
3 ^1B2g -108.1454698175
1 ^3B2g -108.5732287989
2 ^3B2g -108.2570819293
3 ^3B2g -108.1547423291
1 ^1B3g -108.5186390740
2 ^1B3g -108.2464039343
3 ^1B3g -108.1454698175
1 ^3B3g -108.5732287989
2 ^3B3g -108.2570819293
3 ^3B3g -108.1547423291
1 ^1Au -108.4149308711
2 ^1Au -108.4052177293
3 ^1Au -107.9049759294
1 ^3Au -108.4504396812
2 ^3Au -108.4193813778
3 ^3Au -107.9616838493
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0289950434
Total CC3 energy: -109.0407113114
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7163056 | 19.49167 | 157210.901 | 93.34 |
| ^1Ag | 2 | 0.7707146 | 20.97221 | 169152.299 | 94.52 |
| ^1Ag | 3 | 0.8207195 | 22.33291 | 180127.116 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6509590 | 17.71350 | 142868.989 | 98.67 |
| ^3Ag | 2 | 0.7237007 | 19.69290 | 158833.943 | 98.43 |
| ^3Ag | 3 | 0.8176825 | 22.25027 | 179460.557 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 |
| ^1B3u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 |
| ^1B3u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 |
| ^3B3u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 |
| ^3B3u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 |
| ^1B2u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 |
| ^1B2u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 |
| ^3B2u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 |
| ^3B2u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8653237 | 23.54666 | 189916.602 | 95.28 |
| ^1B1g | 2 | 0.8687015 | 23.63857 | 190657.935 | 95.28 |
| ^1B1g | 3 | 0.9680969 | 26.34326 | 212472.714 | 1.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8520455 | 23.18534 | 187002.363 | 98.69 |
| ^3B1g | 2 | 0.8700577 | 23.67547 | 190955.581 | 98.54 |
| ^3B1g | 3 | 0.9454489 | 25.72697 | 207502.047 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6201535 | 16.87523 | 136107.953 | 96.00 |
| ^1B1u | 2 | 0.6984328 | 19.00532 | 153288.278 | 94.51 |
| ^1B1u | 3 | 0.7342787 | 19.98074 | 161155.546 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5366463 | 14.60289 | 117780.252 | 99.33 |
| ^3B1u | 2 | 0.5773555 | 15.71064 | 126714.878 | 99.30 |
| ^3B1u | 3 | 0.6709627 | 18.25782 | 147259.296 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 |
| ^1B2g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 |
| ^1B2g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 |
| ^3B2g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 |
| ^3B2g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 |
| ^1B3g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 |
| ^1B3g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 |
| ^3B3g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 |
| ^3B3g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6115411 | 16.64088 | 134217.766 | 97.34 |
| ^1Au | 2 | 0.6201540 | 16.87525 | 136108.072 | 96.00 |
| ^1Au | 3 | 1.1162328 | 30.37424 | 244984.788 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5773410 | 15.71025 | 126711.702 | 99.30 |
| ^3Au | 2 | 0.6058135 | 16.48502 | 132960.685 | 98.79 |
| ^3Au | 3 | 0.9756119 | 26.54775 | 214122.054 | 5.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3244057343
2 ^1Ag -108.2699967223
3 ^1Ag -108.2199917736
1 ^3Ag -108.3897522955
2 ^3Ag -108.3170106121
3 ^3Ag -108.2230288415
1 ^1B3u -108.4519441215
2 ^1B3u -108.2992373545
3 ^1B3u -108.2184324484
1 ^3B3u -108.5456787763
2 ^3B3u -108.3176244344
3 ^3B3u -108.2323827245
1 ^1B2u -108.4519441215
2 ^1B2u -108.2992373545
3 ^1B2u -108.2184324484
1 ^3B2u -108.5456787763
2 ^3B2u -108.3176244344
3 ^3B2u -108.2323827245
1 ^1B1g -108.1753875927
2 ^1B1g -108.1720098308
3 ^1B1g -108.0726143854
1 ^3B1g -108.1886658451
2 ^3B1g -108.1706536598
3 ^3B1g -108.0952624097
1 ^1B1u -108.4205578422
2 ^1B1u -108.3422785187
3 ^1B1u -108.3064326112
1 ^3B1u -108.5040649907
2 ^3B1u -108.4633558404
3 ^3B1u -108.3697485854
1 ^1B2g -108.5314653794
2 ^1B2g -108.2586935993
3 ^1B2g -108.1630288485
1 ^3B2g -108.5859553455
2 ^3B2g -108.2689872372
3 ^3B2g -108.1715972509
1 ^1B3g -108.5314653794
2 ^1B3g -108.2586935993
3 ^1B3g -108.1630288485
1 ^3B3g -108.5859553455
2 ^3B3g -108.2689872372
3 ^3B3g -108.1715972509
1 ^1Au -108.4291701661
2 ^1Au -108.4205572989
3 ^1Au -107.9244784770
1 ^3Au -108.4633703114
2 ^3Au -108.4348978473
3 ^3Au -108.0650994406
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5269.253 1237.020
Date and time (Linux) : Wed Oct 9 09:40:42 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 27 minutes 50 seconds
Total wall time used in DALTON: 20 minutes 37 seconds
Date and time (Linux) : Wed Oct 9 09:40:42 2019
Host name : nazare090.cluster
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