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BSE-PES/Data/diatomics/N2/TZ/n2_n2-15.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:32:25 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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 0.75000000 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 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:25 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -107.735987662 4.60D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982048
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.422881033 1.20D+00 -6.87D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.949019
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.467143303 1.86D-01 -4.43D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963455
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.469810026 4.11D-02 -2.67D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963467
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.469972754 4.22D-03 -1.63D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963635
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.469974600 4.54D-04 -1.85D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963637
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.469974620 7.46D-05 -2.01D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963640
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.469974620 8.40D-06 -6.13D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963639
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.469974620 4.41D-07 -5.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.469974620285 4.41D-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 -15.58987829 -1.66158237 -0.65679523 0.43031261 0.50763709
1.05193164 1.51418907 1.99437682 3.42311434 3.97799900
4.28978375 4.90583590 5.93348938 8.68896891 10.78644650
12.00966473
2 B3u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
4.40672018 5.32608497 6.08718412
3 B2u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
4.40672018 5.32608497 6.08718412
4 B1g 1.05193164 3.97799900 4.90583590
5 B1u -15.55100786 -0.66594722 0.43306848 0.80041142 1.57818683
1.62879392 2.03257838 3.30869986 4.73235582 4.80625852
5.67159742 6.27287189 6.53102093 11.84115687 12.38685405
49.36252759
6 B2g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
4.75498992 6.89063073 8.73363674
7 B3g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
4.75498992 6.89063073 8.73363674
8 Au 1.62879392 4.80625852 6.27287189
E(LUMO) : 0.32069688 au (symmetry 6)
- E(HOMO) : -0.65679523 au (symmetry 1)
------------------------------------------
gap : 0.97749211 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.138 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.469974620285
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.136641286952
@ Final gradient norm: 0.000000441350
Date and time (Linux) : Wed Oct 9 08:32:25 2019
Host name : nazare020.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 0.7025 -0.0555 0.0205 0.0755 0.0501 -0.0000 0.1323
2 N :s -0.0021 0.6507 0.2212 -0.0077 0.2085 -0.0000 0.8960
3 N :s 0.0049 -0.0325 -0.0084 -0.5437 0.2815 0.0000 -1.1382
4 N :s -0.0022 -0.1733 0.2269 2.0401 -0.1321 0.0000 1.1898
5 N :pz -0.0109 -0.5665 0.7885 -0.1819 -0.2013 0.0000 -0.3082
6 N :pz 0.0059 0.2239 -0.1697 -0.1255 -0.4645 -0.0000 0.7083
7 N :pz 0.0042 0.1772 -0.1345 -0.0908 1.8516 -0.0000 -1.3722
8 N :dxx -0.0005 -0.0077 0.0069 -0.0646 0.0071 -0.0003 -0.1168
9 N :dyy -0.0005 -0.0077 0.0069 -0.0646 0.0071 0.0003 -0.1168
10 N :dzz 0.0014 0.0176 -0.0137 -0.0645 0.0212 0.0000 -0.0628
11 N :dxx 0.0011 -0.0125 -0.0013 -0.3938 0.1372 -0.2802 -0.7994
12 N :dyy 0.0011 -0.0125 -0.0013 -0.3938 0.1372 0.2802 -0.7994
13 N :dzz 0.0005 -0.0181 0.0015 -0.4799 -0.0907 0.0000 0.1676
14 N :fxxz 0.0002 -0.0062 0.0028 0.0105 0.0309 0.0004 -0.0186
15 N :fyyz 0.0002 -0.0062 0.0028 0.0105 0.0309 -0.0004 -0.0186
16 N :fzzz -0.0002 -0.0100 0.0061 0.0129 0.0715 -0.0000 -0.1251
Orbital 8 9 10 11 12 13
1 N :s -0.5518 0.1523 -0.0000 0.3622 0.0000 1.1707
2 N :s -2.5175 0.7915 0.0000 1.2856 0.0000 3.6228
3 N :s 0.1096 0.7153 -0.0000 -1.6343 0.0000 -1.7161
4 N :s -0.2739 -0.9422 0.0000 -0.0473 -0.0000 -0.2863
5 N :pz -1.0831 -1.8813 0.0000 0.3610 -0.0000 0.5557
6 N :pz 1.5968 3.7457 -0.0000 1.1574 0.0000 -4.6460
7 N :pz -0.4428 1.0343 -0.0000 -0.9956 -0.0000 -0.0201
8 N :dxx 0.0600 0.0521 0.2024 0.0236 0.3516 -0.1892
9 N :dyy 0.0600 0.0521 -0.2024 0.0236 -0.3516 -0.1892
10 N :dzz 0.1105 0.1779 0.0000 -0.2872 -0.0000 -0.5725
11 N :dxx 0.3498 0.4338 -0.1432 -0.4311 -0.1209 -0.6605
12 N :dyy 0.3498 0.4338 0.1432 -0.4311 0.1209 -0.6605
13 N :dzz 1.0545 -0.7777 -0.0000 0.4419 -0.0000 -0.0693
14 N :fxxz -0.1064 -0.1127 -0.2268 -0.0908 0.2142 0.6403
15 N :fyyz -0.1064 -0.1127 0.2268 -0.0908 -0.2142 0.6403
16 N :fzzz -0.2215 -0.2886 -0.0000 -0.4960 -0.0000 0.6151
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7137 -0.0717 -0.1404 -2.6872 -0.0000 0.7608 -0.2778
2 N :px -0.0677 -0.9066 0.8731 4.3202 0.0000 -1.1323 3.9969
3 N :px -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
4 N :dxz -0.0350 0.0298 -0.0134 0.0585 -0.0000 0.7427 -0.0825
5 N :dxz -0.0329 0.0179 0.8303 -0.0753 0.0000 -0.5522 0.0374
6 N :fxxx -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
7 N :fxyy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
8 N :fxzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
Orbital 8
1 N :px -1.8885
2 N :px 2.2888
3 N :px 0.5052
4 N :dxz 0.2589
5 N :dxz -0.5091
6 N :fxxx -0.3751
7 N :fxyy -0.3751
8 N :fxzz 0.4413
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7137 -0.0717 -0.1404 -2.6872 0.0000 0.7608 -0.2778
2 N :py -0.0677 -0.9066 0.8731 4.3202 -0.0000 -1.1323 3.9969
3 N :py -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
4 N :dyz -0.0350 0.0298 -0.0134 0.0585 0.0000 0.7427 -0.0825
5 N :dyz -0.0329 0.0179 0.8303 -0.0753 -0.0000 -0.5522 0.0374
6 N :fxxy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
7 N :fyyy -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
8 N :fyzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
Orbital 8
1 N :py -1.8885
2 N :py 2.2888
3 N :py 0.5052
4 N :dyz 0.2589
5 N :dyz -0.5091
6 N :fxxy -0.3751
7 N :fyyy -0.3751
8 N :fyzz 0.4413
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0006 -0.4049 0.7032
2 N :dxy 0.5603 0.2864 -0.2417
3 N :fxyz -0.0008 0.4537 0.4284
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7061 -0.0013 -0.0219 0.0854 0.0469 0.0000 -0.2163
2 N :s -0.0037 0.5757 -0.3387 0.1388 -0.2162 0.0000 -1.2882
3 N :s 0.0074 -0.0052 -0.0755 -0.8583 0.0925 -0.0000 1.8416
4 N :s -0.0069 0.0218 -13.8562 32.4080 13.0594 0.0000 -20.3099
5 N :pz -0.0095 0.3888 -0.0776 -0.1659 -0.0078 0.0000 -0.6265
6 N :pz 0.0045 -0.0213 -0.0234 -1.3140 0.2387 -0.0000 0.2027
7 N :pz 0.0042 0.0018 5.1882 -8.7950 -4.1353 -0.0000 4.9976
8 N :dxx -0.0001 0.0020 -0.0165 -0.0939 0.0015 -0.0101 0.1974
9 N :dyy -0.0001 0.0020 -0.0165 -0.0939 0.0015 0.0101 0.1974
10 N :dzz 0.0016 -0.0011 0.0092 -0.0655 -0.0031 -0.0000 0.1788
11 N :dxx 0.0015 0.0065 0.0390 -0.9229 -0.3483 0.5896 1.6891
12 N :dyy 0.0015 0.0065 0.0390 -0.9229 -0.3483 -0.5896 1.6891
13 N :dzz 0.0020 -0.0007 -0.1362 -0.5650 0.5125 -0.0000 1.3750
14 N :fxxz -0.0001 0.0015 0.0214 0.0282 -0.0584 -0.0392 -0.0097
15 N :fyyz -0.0001 0.0015 0.0214 0.0282 -0.0584 0.0392 -0.0097
16 N :fzzz -0.0004 0.0013 0.0251 0.0113 -0.0641 0.0000 -0.0178
Orbital 8 9 10 11 12
1 N :s 0.2599 0.3157 -0.0000 0.0009 -0.0000
2 N :s 1.5578 0.5638 0.0000 -0.1894 0.0000
3 N :s -0.5113 -3.8723 0.0000 0.7446 0.0000
4 N :s 10.7967 7.5364 -0.0000 5.4563 -0.0000
5 N :pz -2.0389 -1.0721 0.0000 -0.4281 0.0000
6 N :pz 2.2060 4.0723 -0.0000 -1.0237 -0.0000
7 N :pz -2.5321 -0.9155 0.0000 -1.3374 0.0000
8 N :dxx 0.0618 -0.4057 0.2803 0.0562 -0.3854
9 N :dyy 0.0618 -0.4057 -0.2803 0.0562 0.3854
10 N :dzz -0.3696 -0.5351 0.0000 -0.0241 0.0000
11 N :dxx -0.7778 -1.3594 -0.4583 -0.3338 -0.1844
12 N :dyy -0.7778 -1.3594 0.4583 -0.3338 0.1844
13 N :dzz -0.1077 -2.0349 0.0000 0.2805 0.0000
14 N :fxxz -0.2518 -0.0750 0.3666 0.6137 0.5825
15 N :fyyz -0.2518 -0.0750 -0.3666 0.6137 -0.5825
16 N :fzzz -0.1457 0.1092 0.0000 -0.1218 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
2 N :px -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
3 N :px 1.2691 2.1723 -1.4289 1.1289 0.8233 0.0000 0.5270
4 N :dxz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 -0.0000 -0.6605
5 N :dxz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 -0.0000 -2.7421
6 N :fxxx 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
7 N :fxyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
8 N :fxzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
Orbital 8
1 N :px 2.9204
2 N :px -3.5466
3 N :px -0.2132
4 N :dxz -1.7032
5 N :dxz -0.7189
6 N :fxxx 0.4105
7 N :fxyy 0.4105
8 N :fxzz 1.2209
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
2 N :py -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
3 N :py 1.2691 2.1723 -1.4289 1.1289 0.8233 -0.0000 0.5270
4 N :dyz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 0.0000 -0.6605
5 N :dyz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 0.0000 -2.7421
6 N :fxxy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
7 N :fyyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
8 N :fyzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
Orbital 8
1 N :py 2.9204
2 N :py -3.5466
3 N :py -0.2132
4 N :dyz -1.7032
5 N :dyz -0.7189
6 N :fxxy 0.4105
7 N :fyyy 0.4105
8 N :fyzz 1.2209
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0203 -0.5606 0.7707
2 N :dxy 1.1793 0.9166 0.3687
3 N :fxyz -0.0784 -0.7333 -1.1649
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:32:25 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -108.8238539060627801
Iter. 1: Coupled cluster CC2 energy : -108.8238226041370638
Iter. 2: Coupled cluster CC2 energy : -108.8255191273022859
Iter. 3: Coupled cluster CC2 energy : -108.8256619460858161
Iter. 4: Coupled cluster CC2 energy : -108.8256307330229475
Iter. 5: Coupled cluster CC2 energy : -108.8256301699332482
Iter. 6: Coupled cluster CC2 energy : -108.8256310405843976
Iter. 7: Coupled cluster CC2 energy : -108.8256310027101961
Iter. 8: Coupled cluster CC2 energy : -108.8256309707966096
Iter. 9: Coupled cluster CC2 energy : -108.8256309725337587
CC2 energy converged to within 0.10D-07 is -108.825630972534
Final 2-norm of the CC vector function: 1.69319639D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total MP2 energy: -108.8238539061
Total CC2 energy: -108.8256309725
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7276781512 19.8011297536
2 0.7702410235 20.9593244236
3 0.8166247771 22.2214905658
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.097952821331631
@@ 1 2 -108.055389949076456
@@ 1 3 -108.009006195406499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8988 %
Double Excitation Contribution : 4.1012 %
||T1||/||T2|| : 4.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.927648 |
| 5 5 | 1 2 | 68 | | -0.244876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.047232 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.066793 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.048799 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.066793 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.048799 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.049413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9917 %
Double Excitation Contribution : 3.0083 %
||T1||/||T2|| : 5.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.292849 |
| 1 1 | 2 3 | 28 | | 0.355039 |
| 5 5 | 1 2 | 68 | | 0.823774 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053476 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.048156 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.043443 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.042962 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.042962 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.043804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1711 %
Double Excitation Contribution : 4.8289 %
||T1||/||T2|| : 4.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.863500 |
| 5 5 | 1 2 | 68 | | -0.424576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.052410 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.054852 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.054852 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.069954 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.047985 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.069954 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.047985 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | -0.045106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6573046943 17.8861705804
2 0.7217322454 19.6393334260
3 0.8091245888 22.0174000592
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.168326278205342
@@ 1 2 -108.103898727145435
@@ 1 3 -108.016506383746304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2461 %
Double Excitation Contribution (+/-): 0.2528 % / 0.5011 %
||T1||/||T2|| : 11.4738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.858357 |
| 5 5 | 1 2 | 68 | | 0.431123 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.022376 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.017509 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.022376 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.017509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8764 %
Double Excitation Contribution (+/-): 0.3200 % / 0.8036 %
||T1||/||T2|| : 9.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.449073 |
| 1 1 | 2 3 | 28 | | 0.544384 |
| 5 5 | 1 2 | 68 | | 0.693887 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.023534 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.021637 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.021466 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.021466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.5966 % / 1.2944 %
||T1||/||T2|| : 7.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.811103 |
| 5 5 | 1 2 | 68 | | -0.543074 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.030135 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031992 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031992 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.033901 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.033901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027503
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6122460257 16.6600618353
2 0.7410203456 20.1641893327
3 0.8686149529 23.6362152149
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.213384946873617
@@ 2 2 -108.084610626888619
@@ 2 3 -107.957016019595329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963286 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.084293 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050291 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.065453 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047796 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.049299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975144 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.067487 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060723 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045755 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.061555 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045778 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9983 %
Double Excitation Contribution : 3.0017 %
||T1||/||T2|| : 5.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.979162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.037208 |
| 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.034992 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069559 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.053141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034651
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5156041423 14.0303024177
2 0.7228748574 19.6704254800
3 0.8548187794 23.2608022356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.310026830184412
@@ 2 2 -108.102756115149674
@@ 2 3 -107.970812193152724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1547 %
Double Excitation Contribution (+/-): 0.2164 % / 0.6289 %
||T1||/||T2|| : 10.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.960228 |
| 6 5 | 2 2 | 47 | | -0.250063 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.020313 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020343 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.020429 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029322 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022028 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.022609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8981 %
Double Excitation Contribution (+/-): 0.3145 % / 0.7874 %
||T1||/||T2|| : 9.4738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975716 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.022902 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030181 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022030 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030118 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022380 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.023099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0114 %
Double Excitation Contribution (+/-): 0.2941 % / 0.6945 %
||T1||/||T2|| : 10.0078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.971684 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025719 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.019936 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6122460257 16.6600618353
2 0.7410203456 20.1641893327
3 0.8686149529 23.6362152149
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.213384946873617
@@ 3 2 -108.084610626888633
@@ 3 3 -107.957016019595329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963286 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.065453 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047796 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.084293 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050291 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.049299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975144 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.067487 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.061555 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045778 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060723 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045755 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9983 %
Double Excitation Contribution : 3.0017 %
||T1||/||T2|| : 5.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.979162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.034992 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.053141 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069559 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.037208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034651
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5156041423 14.0303024177
2 0.7228748574 19.6704254800
3 0.8548187794 23.2608022356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.310026830184412
@@ 3 2 -108.102756115149674
@@ 3 3 -107.970812193152724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1547 %
Double Excitation Contribution (+/-): 0.2164 % / 0.6289 %
||T1||/||T2|| : 10.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.960228 |
| 7 5 | 2 2 | 47 | | -0.250063 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029322 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022028 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.020313 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020343 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.022609 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.020429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8981 %
Double Excitation Contribution (+/-): 0.3145 % / 0.7874 %
||T1||/||T2|| : 9.4738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975716 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.022902 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030118 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022380 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030181 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022030 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.023099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0114 %
Double Excitation Contribution (+/-): 0.2941 % / 0.6945 %
||T1||/||T2|| : 10.0078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.971684 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026043 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025719 |
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.019936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9007540170 24.5107636363
2 0.9046529127 24.6168579853
3 1.2301581886 33.4743071096
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.924876955493758
@@ 4 2 -107.920978059792517
@@ 4 3 -107.595472783912072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3124 %
Double Excitation Contribution : 2.6876 %
||T1||/||T2|| : 6.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.696429 |
| 3 2 | 1 1 | 10 | | 0.696429 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043088 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040148 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040148 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4214 %
Double Excitation Contribution : 2.5786 %
||T1||/||T2|| : 6.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.696844 |
| 3 2 | 1 1 | 10 | | -0.696844 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037578 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037578 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037578 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5090 %
Double Excitation Contribution : 3.4910 %
||T1||/||T2|| : 5.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.980497 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | -0.041484 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.048279 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.058207 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043797 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.044993 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.058207 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8865253926 24.1235830706
2 0.9059538859 24.6522592655
3 1.2134374161 33.0193117439
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.939105579910759
@@ 4 2 -107.919677086643404
@@ 4 3 -107.612193556447934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2269 %
Double Excitation Contribution (+/-): 0.2003 % / 0.5728 %
||T1||/||T2|| : 11.3293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.702550 |
| 3 2 | 1 1 | 10 | | 0.702550 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006970 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004957 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.003580 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005222 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007898 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004730 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004918 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005223 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008238 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005912 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009228 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005051 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005222 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007898 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004918 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004730 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004957 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.003580 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006970 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004538 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.006899 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009105 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.006899 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004538 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008538 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010166 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.003779 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005223 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008238 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009228 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005912 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005051 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008538 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010166 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.003779 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007857 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013578 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010262 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011482 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.003580 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004531 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005841 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006599 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017384 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004572 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010244 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.013560 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005898 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007598 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005175 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003650 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005592 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | -0.003619 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003658 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004242 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006646 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004187 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005784 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015908 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.003713 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005053 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005279 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008842 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006443 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003650 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005592 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.003619 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003658 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004242 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006646 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004187 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007857 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.013578 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010262 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011482 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.003580 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004531 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005841 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006599 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015908 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006443 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017384 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010244 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.013560 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005898 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007598 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005175 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003713 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005053 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005279 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004572 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005784 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008842 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008224 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.004748 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008224 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.004748 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004143 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004143 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006079 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005881 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004166 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007422 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005123 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006079 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007422 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005123 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005881 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.003517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1484 %
Double Excitation Contribution (+/-): 0.2075 % / 0.6442 %
||T1||/||T2|| : 10.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.703010 |
| 3 2 | 1 1 | 10 | | -0.703010 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020464 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0284 %
Double Excitation Contribution (+/-): 0.2547 % / 0.7168 %
||T1||/||T2|| : 10.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990603 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.019801 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.019801 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.028517 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021665 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.022246 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.028517 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019714
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 51
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6963396218 18.9483649904
2 0.7128838383 19.3985560201
3 0.7371029007 20.0575902323
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.129291350699248
@@ 5 2 -108.112747134268901
@@ 5 3 -108.088528071867145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7813 %
Double Excitation Contribution : 2.2187 %
||T1||/||T2|| : 6.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679972 |
| 7 3 | 1 1 | 51 | | 0.679969 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033155 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7297 %
Double Excitation Contribution : 3.2703 %
||T1||/||T2|| : 5.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.747315 |
| 5 1 | 1 3 | 29 | | 0.470607 |
| 6 2 | 1 1 | 43 | | 0.289951 |
| 7 3 | 1 1 | 51 | | 0.289951 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.038321 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.039084 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.067577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution : 4.5159 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.490701 |
| 1 5 | 2 2 | 73 | | 0.275512 |
| 5 1 | 1 3 | 29 | | 0.792665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.049605 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061515 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.056445 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.047341 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.056445 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.047341 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.057646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 51
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6118150121 16.6483333594
2 0.6522403680 17.7483632513
3 0.6718020026 18.2806624063
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.213815960442432
@@ 5 2 -108.173390604517337
@@ 5 3 -108.153828969915892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4965 %
Double Excitation Contribution (+/-): 0.1559 % / 0.3476 %
||T1||/||T2|| : 14.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.637770 |
| 6 2 | 2 1 | 44 | | -0.228452 |
| 7 3 | 1 1 | 51 | | 0.637786 |
| 7 3 | 2 1 | 52 | | -0.228454 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005047 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.005048 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009835 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004727 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003336 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003797 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003938 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | 0.003281 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003396 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006856 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003526 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003887 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004344 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007022 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005108 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007288 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003302 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004548 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | -0.002963 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004038 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012089 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004960 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008561 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003185 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003552 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003526 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003887 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004345 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003338 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003797 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003938 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | 0.003282 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008560 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007023 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005110 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.007290 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003301 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004548 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.002963 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004038 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003184 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007186 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009837 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004905 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003955 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003396 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003305 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003190 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007493 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004728 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003240 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012091 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004961 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003553 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006855 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004848 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004222 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004847 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004222 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.007765 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003707 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.007765 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003707 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003024 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003024 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005976 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003262 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.002902 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004431 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004671 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.002877 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003909 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003032 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.002849 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005977 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003299 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006652 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003558 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004941 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005204 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007172 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.002937 |
| 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003047 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006733 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004064 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007172 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002937 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003349 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.007765 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003707 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.007765 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003707 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003024 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003024 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003262 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.002901 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004431 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004671 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.002877 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003910 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003032 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.002850 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005976 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005976 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007172 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002937 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003300 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006733 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.007172 |
| 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003048 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006654 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003558 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004940 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005204 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.002937 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004064 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003349 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003887 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003887 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.007185 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007493 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004906 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003955 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003304 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003190 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.1416 % / 0.3951 %
||T1||/||T2|| : 13.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.672837 |
| 6 2 | 2 1 | 44 | | 0.203371 |
| 7 3 | 1 1 | 51 | | 0.672840 |
| 7 3 | 2 1 | 52 | | -0.203366 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009748 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009461 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003811 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.007143 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004903 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006151 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004684 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.003713 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004897 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003321 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004026 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004191 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004631 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003078 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004703 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004571 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006303 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008448 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003624 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005005 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003744 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004114 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013118 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005362 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003994 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005678 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003041 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003902 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003789 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003102 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004028 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004191 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004630 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | -0.003077 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.007143 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004904 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003994 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005683 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004697 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004576 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006301 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008447 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003625 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005006 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003744 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004113 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003042 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.009372 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009748 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006153 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004150 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004685 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.003712 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003789 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003102 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009460 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.005352 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003811 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013118 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.005361 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003902 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004899 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003322 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003757 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003757 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008082 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003943 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005458 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003660 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.002992 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004766 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004787 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003015 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004172 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003235 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.002982 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005910 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003453 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004472 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003228 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006380 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004180 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003032 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.002954 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003006 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005174 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005771 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002981 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.006961 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002988 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003365 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003739 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003197 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005458 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003660 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008082 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003943 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.002993 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004768 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004788 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003016 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004171 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003236 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.002981 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005911 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003365 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003452 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.002972 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004471 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003227 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.006963 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006378 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004181 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003034 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.002953 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003007 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005175 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005771 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002981 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.002989 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003741 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003198 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004065 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004196 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003737 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003456 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003215 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004145 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004065 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004196 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003737 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009371 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005353 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004151 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003457 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003216 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3735 %
Double Excitation Contribution (+/-): 0.1741 % / 0.4524 %
||T1||/||T2|| : 12.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.648001 |
| 1 5 | 2 2 | 73 | | 0.241085 |
| 5 1 | 1 3 | 29 | | 0.647868 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004205 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 1204 | 0.003660 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | -0.003559 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004212 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.009367 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.007311 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008091 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011980 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004730 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004996 |
| 5 1 1 1 | 8 4 1 3 | 8 30 | (+) 2444 | 0.003732 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004294 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005877 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.003778 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011980 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004730 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005486 |
| 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | -0.003270 |
| 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | 0.003584 |
| 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | -0.003492 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004205 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.008316 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.007952 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006057 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.007710 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005800 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003670 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.014275 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.008427 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003421 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005667 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004012 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007283 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015307 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004729 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003825 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008414 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.009068 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003214 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005667 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.014276 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004012 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008414 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.009068 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003421 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007282 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015308 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004730 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003214 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003306 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003825 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.008428 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.008975 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.008073 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.006952 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.004695 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005718 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006289 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005258 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004241 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.005976 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.008975 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.003292 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007682 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004148 |
| 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.004071 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.013872 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005217 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003652 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008731 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.008082 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005482 |
| 2 1 5 2 | 7 3 2 1 | 55 24 | (+) 8124 | 0.003200 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.006203 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.003530 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.006598 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005365 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004050 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.004502 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003500 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003704 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.004502 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007682 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004148 |
| 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.004071 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.013872 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005217 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003651 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008731 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.008081 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005482 |
| 3 1 5 3 | 1 3 2 1 | 49 27 | (+) 11198 | 0.003200 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.006203 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.003530 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.004502 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.006598 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005365 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004050 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.004502 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003500 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003704 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003305 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004050 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.003166
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5514981942 15.0070292539
2 0.7593741576 20.6636219629
3 0.9213914961 25.0723380085
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.274132778316527
@@ 6 2 -108.066256814886017
@@ 6 3 -107.904239476420926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4181 %
Double Excitation Contribution : 3.5819 %
||T1||/||T2|| : 5.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.957477 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078834 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.060046 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048033 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.044923 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3794 %
Double Excitation Contribution : 3.6206 %
||T1||/||T2|| : 5.1595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.976137 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045923 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046406 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.062842 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.063219 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.063311 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.051275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution : 3.4630 %
||T1||/||T2|| : 5.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.975476 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062826 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055597 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.066626 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962582352 13.5038735050
2 0.7513243362 20.4445751792
3 0.9116865048 24.8082517610
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.329372737347498
@@ 6 2 -108.074306636313054
@@ 6 3 -107.913944467739825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.2377 % / 0.6298 %
||T1||/||T2|| : 10.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.960222 |
| 6 1 | 2 3 | 18 | | -0.251006 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.019068 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.028704 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019861 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021619 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021884 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.019028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.2739 % / 0.7725 %
||T1||/||T2|| : 9.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.983494 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022679 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022924 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.023421 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030895 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.021652 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031033 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.025612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8655 %
Double Excitation Contribution (+/-): 0.3321 % / 0.8024 %
||T1||/||T2|| : 9.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.974810 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032226 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027496 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.024831 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028780 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021303
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5514981942 15.0070292539
2 0.7593741576 20.6636219629
3 0.9213914961 25.0723380085
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.274132778316527
@@ 7 2 -108.066256814886032
@@ 7 3 -107.904239476420926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4181 %
Double Excitation Contribution : 3.5819 %
||T1||/||T2|| : 5.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.957477 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.060046 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078834 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.044923 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048033 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3794 %
Double Excitation Contribution : 3.6206 %
||T1||/||T2|| : 5.1595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.976137 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046406 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045923 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.063219 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.062842 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.063311 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.051275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution : 3.4630 %
||T1||/||T2|| : 5.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.975476 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058105 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055597 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062826 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.066626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037218
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962582352 13.5038735050
2 0.7513243362 20.4445751792
3 0.9116865048 24.8082517610
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.329372737347498
@@ 7 2 -108.074306636313068
@@ 7 3 -107.913944467739825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.2377 % / 0.6298 %
||T1||/||T2|| : 10.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.960222 |
| 7 1 | 2 3 | 18 | | -0.251006 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.019028 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.028704 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.019068 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021619 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019861 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.2739 % / 0.7725 %
||T1||/||T2|| : 9.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.983494 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022924 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022679 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.021652 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031033 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.023421 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030895 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.025612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8655 %
Double Excitation Contribution (+/-): 0.3321 % / 0.8024 %
||T1||/||T2|| : 9.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.974810 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028780 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025937 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027496 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032226 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.024831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021303
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6857631292 18.6605639866
2 0.6963395897 18.9483641147
3 1.1838552824 32.2143409396
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.139867843301801
@@ 8 2 -108.129291382879032
@@ 8 3 -107.641775690089929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0837 %
Double Excitation Contribution : 1.9163 %
||T1||/||T2|| : 7.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.676542 |
| 7 2 | 1 1 | 10 | | 0.676544 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010054 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008502 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007634 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010168 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.006940 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014718 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.006940 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008437 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008259 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008502 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007635 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014718 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.006940 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010168 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.006940 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008437 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010054 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008259 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007577 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007577 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005958 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017000 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008025 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017000 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.008025 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.005604 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.005604 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.006613 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.005637 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009935 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010012 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006241 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008539 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005683 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006594 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006196 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013133 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013133 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008810 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008810 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.005845 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.015149 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006528 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.005845 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007832 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015149 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006528 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005958 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017000 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.008025 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017000 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008025 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.005604 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.005604 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013133 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.006613 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.005637 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009935 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010012 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006241 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008539 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005683 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006594 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006196 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013133 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008810 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008810 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.015149 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.005845 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015149 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006528 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.005845 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006528 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007832 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008502 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.006444 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021444 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007509 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.008605 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.006940 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006633 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.005691 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010083 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017872 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007634 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010285 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.008724 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.008853 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010434 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006906 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026867 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015290 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.006301 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010057 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.008437 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.010892 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | 0.005615 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012059 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.007619 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.006940 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.005930 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011855 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010084 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017872 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007635 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010285 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.008724 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021443 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007508 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.008605 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.006940 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | -0.005615 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008502 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.006444 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026867 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012059 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.007619 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.006940 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010434 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006906 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.010892 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.008852 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015290 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.006300 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010057 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.008437 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.005930 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011855 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006633 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.005691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.005537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7813 %
Double Excitation Contribution : 2.2187 %
||T1||/||T2|| : 6.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.679968 |
| 7 2 | 1 1 | 10 | | 0.679973 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033154 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5701 %
Double Excitation Contribution : 3.4299 %
||T1||/||T2|| : 5.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.671282 |
| 7 2 | 2 1 | 11 | | -0.671326 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.037414 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.037413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037040
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6522394445 17.7483381220
2 0.6856603110 18.6577661615
3 1.1631009073 31.6495856646
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.173391528003989
@@ 8 2 -108.139970661484000
@@ 8 3 -107.662530065191575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4632 %
Double Excitation Contribution (+/-): 0.1416 % / 0.3951 %
||T1||/||T2|| : 13.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.672843 |
| 6 3 | 2 1 | 19 | | -0.203368 |
| 7 2 | 1 1 | 10 | | 0.672834 |
| 7 2 | 2 1 | 11 | | -0.203365 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004669 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004191 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004701 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005873 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003918 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004191 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009373 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005873 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005353 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004701 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004151 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004669 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003918 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003757 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003757 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008082 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003943 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005458 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003660 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.002992 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004767 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004787 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003015 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004172 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003236 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.002982 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005909 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006381 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004181 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003032 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002954 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003453 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003365 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004471 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003006 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005174 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005770 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002981 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003215 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003228 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003739 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006962 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.002988 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003197 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005458 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003660 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008082 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003943 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005909 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.002992 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004767 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004787 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003015 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004172 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003235 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.002982 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003453 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.002971 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004471 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003228 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003365 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003215 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006961 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.002988 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006381 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004182 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003032 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002954 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003006 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005174 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005770 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002981 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003739 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003197 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004065 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004196 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004632 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003078 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010093 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003638 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004103 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003457 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003041 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004702 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004576 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006304 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008450 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003737 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003624 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005005 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003744 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004114 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003120 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004897 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003321 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012777 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007146 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004903 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004145 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005115 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004027 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004708 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.003562 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003993 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005680 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004701 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004574 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006303 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008449 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003737 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003624 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005005 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003744 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004114 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009373 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010092 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003638 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005353 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004103 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003457 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004027 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004065 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004196 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004631 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003078 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012776 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004709 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003562 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004897 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003321 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005115 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004151 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003120 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007145 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004903 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004145 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003993 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005680 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1746 % / 0.5271 %
||T1||/||T2|| : 11.8962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.680608 |
| 7 2 | 1 1 | 10 | | -0.680606 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003714 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004916 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004275 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004277 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003840 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.006208 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006312 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.003376 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004244 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004299 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004275 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004277 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003840 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009604 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.003628 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.006312 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.005898 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006208 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.003376 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004244 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.003713 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.003714 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004840 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004916 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004299 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003813 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003813 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.005720 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003776 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005720 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003776 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016351 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006247 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006150 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009994 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010767 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004107 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006290 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.004107 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004358 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004295 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.006653 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004186 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003353 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003420 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003536 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.006141 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.005206 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005900 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003376 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004340 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.006141 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003536 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003939 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005720 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003776 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005720 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.003776 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016351 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.006246 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006150 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010767 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.006290 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004358 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004295 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003420 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.004340 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.006141 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003536 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003536 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003376 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.006141 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006653 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004185 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003353 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005206 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005900 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003939 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004275 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004277 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.004857 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.010800 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.004973 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.004397 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003390 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005055 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.005064 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.006611 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.008984 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003840 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.003707 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.005173 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003939 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.004384 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.003527 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005248 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003474 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.013484 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.007683 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005057 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004244 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006400 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004254 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004869 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.003757 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004275 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005964 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005055 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.005065 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006610 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008984 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003840 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003707 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005173 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003939 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004384 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009604 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010800 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003628 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004973 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005898 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004397 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004254 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004275 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004277 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004857 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013484 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004869 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003757 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005248 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003474 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.003713 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006400 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004840 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003526 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007684 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005057 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004244 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004275 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005963 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.003389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2825 % / 0.8166 %
||T1||/||T2|| : 9.4858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.199023 |
| 6 3 | 2 1 | 19 | | 0.664199 |
| 7 2 | 1 1 | 10 | | 0.199027 |
| 7 2 | 2 1 | 11 | | 0.664218 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008350 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.004297 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.008511 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.011098 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004237 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007258 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | -0.004297 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006070 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.011099 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.008511 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004237 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.016130 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008351 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005856 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007258 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007028 |
| 6 3 1 1 | 5 3 1 2 | 5 10 | (-) 2936 | 0.004222 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006224 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008924 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010531 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005813 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004633 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005812 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.008769 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006553 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007119 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007088 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.009196 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005102 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007320 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.005363 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004514 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004850 |
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.004948 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006224 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007028 |
| 7 2 1 1 | 2 3 3 2 | 18 10 | (-) 5864 | 0.004222 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008924 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010532 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004632 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.008769 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006553 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006302 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005103 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004850 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007121 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007087 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.009194 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005102 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007319 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.005362 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004514 |
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.004948 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.018078 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005458 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.007574 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.009160 |
| 8 1 1 1 | 3 2 1 3 | 3 28 | (-) 9106 | 0.004669 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | -0.004437 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.009331 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.016142 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009452 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.013834 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005552 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006731 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.013916 |
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004646 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.008920 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004785 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016715 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.016792 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008508 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004546 |
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004595 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.011000 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004194 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004974 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005611 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.007770 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006467 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.009333 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.016144 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009453 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.013836 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005553 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006732 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006071 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.018078 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005458 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004194 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016716 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004974 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | -0.004438 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.008917 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004785 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.016127 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.010998 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005856 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.013914 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016795 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008507 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004547 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005611 |
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004594 |
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004646 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.007768 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006466 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.007573 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.009158 |
| 4 3 5 3 | 3 2 2 1 | 31 48 | (-) 9754 | 0.004670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.004194
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -108.8256309725337587
Iter. 1: Coupled cluster CCSD energy : -108.8307328793910642
Iter. 2: Coupled cluster CCSD energy : -108.8355756287175780
Iter. 3: Coupled cluster CCSD energy : -108.8355283443724630
Iter. 4: Coupled cluster CCSD energy : -108.8355771842382751
Iter. 5: Coupled cluster CCSD energy : -108.8355841520776863
Iter. 6: Coupled cluster CCSD energy : -108.8355855493812925
Iter. 7: Coupled cluster CCSD energy : -108.8355857761666954
Iter. 8: Coupled cluster CCSD energy : -108.8355857710301109
CCSD energy converged to within 0.10D-07 is -108.835585771030
Final 2-norm of the CC vector function: 1.55708725D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.8256309725
Total CCSD energy: -108.8355857710
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7279203708 19.8077208844
2 0.7654291758 20.8283873878
3 0.8215350828 22.3551067797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.107665400220384
@@ 1 2 -108.070156595243475
@@ 1 3 -108.014050688242378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0286 %
Double Excitation Contribution : 4.9714 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.929347 |
| 1 1 | 2 3 | 28 | | -0.201490 |
| 5 5 | 1 2 | 68 | | -0.203878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052984 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.069602 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.052671 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.069602 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.052671 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.046306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6601 %
Double Excitation Contribution : 4.3399 %
||T1||/||T2|| : 4.6949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.266268 |
| 1 1 | 2 3 | 28 | | 0.398532 |
| 2 2 | 1 1 | 40 | | -0.206980 |
| 3 3 | 1 1 | 47 | | -0.206980 |
| 5 5 | 1 2 | 68 | | 0.798722 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.065053 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.057606 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.048620 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.043456 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.043456 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.047530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4268 %
Double Excitation Contribution : 5.5732 %
||T1||/||T2|| : 4.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.832537 |
| 5 5 | 1 2 | 68 | | -0.473837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.058179 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.055595 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.055595 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.070755 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.050030 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.070755 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.050030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047215
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6552667722 17.8307158973
2 0.7207993683 19.6139485490
3 0.8161720825 22.2091721176
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.180318998867293
@@ 1 2 -108.114786402733017
@@ 1 3 -108.019413688556810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0718 %
Double Excitation Contribution (+/-): 0.2578 % / 0.6704 %
||T1||/||T2|| : 10.3312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.850426 |
| 5 5 | 1 2 | 68 | | 0.443531 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.024715 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.019510 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.024715 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.019510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2570 % / 1.0519 %
||T1||/||T2|| : 8.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.457940 |
| 1 1 | 2 3 | 28 | | 0.569875 |
| 5 5 | 1 2 | 68 | | 0.665468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.022967 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.027901 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.023423 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0949 %
Double Excitation Contribution (+/-): 0.4267 % / 1.4783 %
||T1||/||T2|| : 7.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.789916 |
| 5 5 | 1 2 | 68 | | -0.566648 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.036891 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.032480 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.032480 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.033910 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.033910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027605
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6072770132 16.5248481276
2 0.7384672107 20.0947149972
3 0.8633539872 23.4930570543
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.228308757845369
@@ 2 2 -108.097118560317810
@@ 2 3 -107.972231783852664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.953231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.115048 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061445 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074668 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051961 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.051324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1956 %
Double Excitation Contribution : 4.8044 %
||T1||/||T2|| : 4.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.970004 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.079831 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.065008 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.049944 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.066826 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0513 %
Double Excitation Contribution : 3.9487 %
||T1||/||T2|| : 4.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.974905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.042318 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.040857 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069147 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049917 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046021 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.043603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039742
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131260426 13.9628698941
2 0.7200777984 19.5943136330
3 0.8488003022 23.0970311418
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.322459728402933
@@ 2 2 -108.115507972641083
@@ 2 3 -107.986785468791140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9189 %
Double Excitation Contribution (+/-): 0.1852 % / 0.8959 %
||T1||/||T2|| : 9.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.958020 |
| 6 5 | 2 2 | 47 | | -0.253027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022166 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036660 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025902 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2725 % / 1.0573 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975001 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.023612 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033620 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024393 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033038 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024656 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7713 %
Double Excitation Contribution (+/-): 0.2775 % / 0.9512 %
||T1||/||T2|| : 8.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.972836 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.024833 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025322 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6072770132 16.5248481276
2 0.7384672107 20.0947149972
3 0.8633539872 23.4930570543
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.228308757845369
@@ 3 2 -108.097118560317782
@@ 3 3 -107.972231783852649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074668 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051961 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.115048 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061445 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.051324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1956 %
Double Excitation Contribution : 4.8044 %
||T1||/||T2|| : 4.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.970004 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.079831 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.066826 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050062 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.065008 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.049944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0513 %
Double Excitation Contribution : 3.9487 %
||T1||/||T2|| : 4.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.040857 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049917 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069147 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.042318 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046021 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.043603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039742
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131260426 13.9628698941
2 0.7200777984 19.5943136330
3 0.8488003022 23.0970311418
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.322459728402933
@@ 3 2 -108.115507972641069
@@ 3 3 -107.986785468791140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9189 %
Double Excitation Contribution (+/-): 0.1852 % / 0.8959 %
||T1||/||T2|| : 9.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.958020 |
| 7 5 | 2 2 | 47 | | -0.253027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036660 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025902 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022166 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.2725 % / 1.0573 %
||T1||/||T2|| : 8.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975001 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.023612 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033038 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024656 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033620 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024393 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7713 %
Double Excitation Contribution (+/-): 0.2775 % / 0.9512 %
||T1||/||T2|| : 8.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.972836 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025322 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.024833 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8930494580 24.3011119199
2 0.8962200496 24.3873881065
3 1.1223998017 30.5420522419
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.942536313039952
@@ 4 2 -107.939365721423798
@@ 4 3 -107.713185969305457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2365 %
Double Excitation Contribution : 3.7635 %
||T1||/||T2|| : 5.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.692527 |
| 3 2 | 1 1 | 10 | | 0.692527 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044353 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041675 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041675 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution : 3.7568 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.692566 |
| 3 2 | 1 1 | 10 | | -0.692566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011252 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011252 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016820 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014519 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012387 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.010587 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016820 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.010587 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012387 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.020759 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.016228 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.032526 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.019031 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016820 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012387 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.010587 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014519 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016820 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012387 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.010587 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.014697 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.014697 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.014697 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.014697 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.028758 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010535 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.020759 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.032526 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.016228 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.019031 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.028758 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010535 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010586 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.031946 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024744 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010586 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.008311 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014650 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010586 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038185 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010311 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032452 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.016398 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.013133 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010380 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.008948 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010380 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.009459 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038185 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009909 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.011149 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010380 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.012313 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.008948 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010380 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.031946 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024744 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010586 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.008311 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014650 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038185 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.012313 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038185 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032452 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.016398 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.013133 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009909 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.011149 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010311 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.009459 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009909 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009909 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.009442 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.010376 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.009920 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009058 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.031428 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019720 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.009442 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.010376 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008344 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010441 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.007901 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008344 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.009920 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009058 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.031428 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019720 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010441 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.007901 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008344 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008344 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013901 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013901 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.009634 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.015266 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.013708 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.008371 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008317 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.017664 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.013708 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.008371 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008317 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.009634 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.017664 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.013708 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.015266 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.013708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.007753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9823 %
Double Excitation Contribution : 91.0177 %
||T1||/||T2|| : 0.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.293256 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.569009 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.668189 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.195878 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.195878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.059941
Printed all double excitations greater than 0.190806
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8790167704 23.9192630670
2 0.8976152866 24.4253544366
3 1.1068417141 30.1186951413
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.956569000607857
@@ 4 2 -107.937970484422877
@@ 4 3 -107.728744056955449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9498 %
Double Excitation Contribution (+/-): 0.2033 % / 0.8469 %
||T1||/||T2|| : 9.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.701570 |
| 3 2 | 1 1 | 10 | | 0.701570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005350 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005350 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006895 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005467 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004355 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004863 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008545 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005309 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006232 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005143 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009740 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007885 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014804 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008945 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004863 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008545 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006232 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005309 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005467 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004355 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006895 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007448 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008354 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007448 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010331 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.014575 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004921 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004697 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005143 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009740 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014804 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007885 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008945 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010331 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.014575 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004697 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004921 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008920 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016798 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010506 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012573 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005366 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004156 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005911 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007530 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017474 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005679 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011309 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016658 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005927 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008597 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006566 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004827 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004381 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005336 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006043 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005172 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016143 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.004965 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004905 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005779 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007367 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006075 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004827 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004381 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005336 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006043 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008920 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016798 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010506 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012573 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005366 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004156 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005911 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007530 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016143 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006075 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017474 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011309 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016658 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005927 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008597 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006566 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004965 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004905 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005779 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005679 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005172 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007367 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005295 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005296 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004930 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004420 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015252 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009549 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005295 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005296 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004225 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004548 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004930 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004420 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015252 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009549 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004548 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004225 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006714 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006714 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006081 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005401 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006381 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004595 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004102 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004987 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004501 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.009521 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006995 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004987 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004501 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005401 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006081 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.009521 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006995 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006381 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004595 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.004099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8449 %
Double Excitation Contribution (+/-): 0.2117 % / 0.9433 %
||T1||/||T2|| : 9.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.701887 |
| 3 2 | 1 1 | 10 | | -0.701887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008077 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.004511 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005649 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005649 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007157 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005712 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004579 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007157 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005842 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010657 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008212 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015926 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.009549 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007157 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005712 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004579 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007157 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004524 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007581 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.004394 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004524 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.004394 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004524 |
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004299 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005504 |
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004299 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004524 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.011442 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.015274 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005214 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004679 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005842 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010657 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015926 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008212 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009549 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011442 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015274 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.004679 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005214 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005393 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.008640 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016957 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010182 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012436 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005393 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005822 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007454 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005393 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020451 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005766 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.011043 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016650 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005800 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.008572 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006660 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005280 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005237 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004481 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005280 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006151 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005285 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017717 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005040 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004834 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005708 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005280 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008450 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005855 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005237 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004481 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005280 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006151 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008640 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016957 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010182 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012436 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005393 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005822 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007454 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017717 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005855 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020451 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011043 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016650 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005800 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008572 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006660 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005040 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004834 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005708 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005766 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005285 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008450 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005040 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005040 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005303 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005436 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004706 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015201 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009775 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005303 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005436 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004650 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004706 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.015201 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009775 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004650 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006917 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006917 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007092 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.004478 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.004999 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006024 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004843 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004732 |
| 7 5 2 1 | 6 4 1 3 | 15 32 | (-) 9159 | 0.004354 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.004657 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.010668 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009052 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.004478 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004657 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004999 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007092 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010668 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009052 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006024 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004843 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004732 |
| 4 7 5 3 | 3 3 1 1 | 28 53 | (-) 9823 | -0.004354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.004299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0051 %
Double Excitation Contribution (+/-): 0.9035 % / 99.0914 %
||T1||/||T2|| : 0.0071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.004745 |
| 2 3 | 2 1 | 18 | | 0.001677 |
| 3 2 | 1 1 | 10 | | -0.004745 |
| 3 2 | 2 1 | 11 | | -0.001677 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.597624 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.692971 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.206778 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.206778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.001424
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6889924670 18.7484387366
2 0.7085141932 19.2796519299
3 0.7381768743 20.0868145422
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.146593304056637
@@ 5 2 -108.127071577809303
@@ 5 3 -108.097408896703527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5732 %
Double Excitation Contribution : 3.4268 %
||T1||/||T2|| : 5.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.674855 |
| 7 3 | 1 1 | 51 | | 0.674855 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.059180 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3853 %
Double Excitation Contribution : 4.6147 %
||T1||/||T2|| : 4.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.739982 |
| 5 1 | 1 3 | 29 | | 0.466038 |
| 6 2 | 1 1 | 43 | | 0.289764 |
| 7 3 | 1 1 | 51 | | 0.289764 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.046943 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.047558 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.077532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5191 %
Double Excitation Contribution : 5.4809 %
||T1||/||T2|| : 4.1527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.478983 |
| 1 5 | 2 2 | 73 | | 0.327881 |
| 5 1 | 1 3 | 29 | | 0.772747 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058360 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.066976 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054783 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.047619 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054783 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.047619 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.053550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194442
Printed all double excitations greater than 0.046822
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6056509524 16.4806007638
2 0.6474378067 17.6176789098
3 0.6688816869 18.2011965730
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.229934818595424
@@ 5 2 -108.188147964344452
@@ 5 3 -108.166704084139923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3956 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4540 %
||T1||/||T2|| : 12.8240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.638797 |
| 6 2 | 2 1 | 44 | | -0.231561 |
| 7 3 | 1 1 | 51 | | 0.638797 |
| 7 3 | 2 1 | 52 | | -0.231561 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005688 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.005688 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009196 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004040 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003664 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005002 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007350 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003903 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003919 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.005960 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004728 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007539 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003393 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005174 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.003906 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012109 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004355 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.009875 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003362 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003903 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003919 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003664 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005002 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.009875 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.005960 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004728 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.007539 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003393 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005174 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003906 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007011 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009196 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.003902 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004387 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003283 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007939 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004040 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003415 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012109 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004355 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003362 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007350 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005701 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004864 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005701 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004864 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003392 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003392 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003216 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009012 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004318 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009012 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004318 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004104 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004104 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008343 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004749 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004034 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005072 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006020 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003791 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003802 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003384 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008343 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003458 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003379 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005580 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003751 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003146 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003714 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005051 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006709 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003364 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009061 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004050 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006654 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003379 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003936 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005478 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009061 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004050 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003115 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003216 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009012 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004318 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009012 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004318 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004104 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004104 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004749 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004034 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005072 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006020 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003791 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003802 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003384 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008343 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008343 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009061 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004050 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003458 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006654 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009061 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003379 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003379 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005580 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003751 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003146 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003714 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005051 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006709 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003364 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004050 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003936 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005478 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003115 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003903 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003903 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.007011 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007939 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.003902 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004387 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003283 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.1264 % / 0.5204 %
||T1||/||T2|| : 12.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.671592 |
| 6 2 | 2 1 | 44 | | 0.206263 |
| 7 3 | 1 1 | 51 | | 0.671592 |
| 7 3 | 2 1 | 52 | | -0.206263 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.008898 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010470 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004281 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.007758 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006064 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.005902 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005477 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.003951 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005119 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003937 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003459 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003993 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004219 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004248 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004199 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005733 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.009223 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003526 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005687 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003492 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004194 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012992 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004594 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004181 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006699 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003524 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004010 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003459 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003993 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004219 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.007758 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006064 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004181 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006699 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004248 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004199 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005733 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009223 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003526 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005687 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003492 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004194 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007500 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008898 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.005902 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003781 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005477 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.003951 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004010 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010470 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004456 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004281 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012992 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004594 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003524 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005119 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003937 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003858 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003858 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003338 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009472 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004681 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005597 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004259 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004078 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004640 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003911 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005294 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006217 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004097 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004116 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003622 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003636 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008530 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003606 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003503 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005173 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003519 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005692 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006818 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005159 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003352 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005198 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007226 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003747 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009022 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004254 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003497 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005186 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003338 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005597 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004259 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009472 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004681 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004078 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004640 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003911 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005294 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006217 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004097 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004116 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003622 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003636 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008530 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003606 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003497 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003503 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005173 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009022 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003519 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005692 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006818 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005159 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003352 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005198 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007226 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003747 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004254 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005186 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004042 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005513 |
| 6 4 3 1 | 1 3 1 3 | 18 9 | (-) 12900 | 0.003226 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005984 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004680 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003283 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006176 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004042 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005513 |
| 8 2 1 3 | 2 1 1 1 | 2 17 | (-) 13132 | -0.003226 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005984 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007500 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004456 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003781 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004680 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003283 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1559 %
Double Excitation Contribution (+/-): 0.1608 % / 0.6833 %
||T1||/||T2|| : 10.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.655896 |
| 1 5 | 2 2 | 73 | | 0.243425 |
| 5 1 | 1 3 | 29 | | 0.644223 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003932 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011963 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.006996 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009201 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.012404 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004647 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004207 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004897 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005827 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.003764 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.012404 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004647 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005657 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.011149 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009428 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.005633 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009135 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005234 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.015270 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.009526 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006699 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004914 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006968 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017818 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005081 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003806 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.007714 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.010833 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006699 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.015270 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004914 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.007714 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.010833 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006968 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017818 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005081 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003806 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.009526 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.011140 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.008915 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007625 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004115 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.004890 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006242 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006669 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004776 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004985 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.006142 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006595 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.011140 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.005607 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004568 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003834 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003951 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.015021 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005811 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009171 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.004858 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003951 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.013898 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.003860 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004853 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015176 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007263 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.010519 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.008366 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004032 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.004800 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007422 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.006561 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004337 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005171 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005027 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005171 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004568 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003834 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.015021 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005811 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003951 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009171 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.004858 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003951 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.013898 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.003860 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004853 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015176 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007263 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.010519 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.008366 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004032 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.004800 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005171 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007422 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.006561 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004337 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005171 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005027 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004337 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.003675
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5487545071 14.9323697309
2 0.7567844702 20.5931529833
3 0.9169648231 24.9518821078
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.286831263883215
@@ 6 2 -108.078801300810554
@@ 6 3 -107.918620947952490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1542 %
Double Excitation Contribution : 4.8458 %
||T1||/||T2|| : 4.4313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.950146 |
| 6 1 | 2 3 | 18 | | -0.197901 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102220 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.065892 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.056898 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.047318 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0792 %
Double Excitation Contribution : 4.9208 %
||T1||/||T2|| : 4.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.968704 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.050520 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050934 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067350 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.068908 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.048389 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061283 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.059791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4692 %
Double Excitation Contribution : 4.5308 %
||T1||/||T2|| : 4.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.968740 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048781 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.057272 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048581 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.074739 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046631 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.059631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042571
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4944359737 13.4542872478
2 0.7477285870 20.3467298652
3 0.9075485038 24.6956510250
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.341149797323638
@@ 6 2 -108.087857184044680
@@ 6 3 -107.928037267268579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.2070 % / 0.8423 %
||T1||/||T2|| : 9.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.958100 |
| 6 1 | 2 3 | 18 | | -0.255037 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035382 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021129 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025163 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6558 %
Double Excitation Contribution (+/-): 0.1975 % / 1.1467 %
||T1||/||T2|| : 8.5670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.980919 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025265 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025501 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034864 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034454 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6420 %
Double Excitation Contribution (+/-): 0.2815 % / 1.0765 %
||T1||/||T2|| : 8.5228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.974744 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029577 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024581 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.027373 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028013 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023307
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5487545071 14.9323697309
2 0.7567844702 20.5931529833
3 0.9169648231 24.9518821078
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.286831263883215
@@ 7 2 -108.078801300810539
@@ 7 3 -107.918620947952490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1542 %
Double Excitation Contribution : 4.8458 %
||T1||/||T2|| : 4.4313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.950146 |
| 7 1 | 2 3 | 18 | | -0.197901 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.065892 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102220 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.047318 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.056898 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0792 %
Double Excitation Contribution : 4.9208 %
||T1||/||T2|| : 4.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.968704 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050934 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.050520 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.068908 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067350 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.048389 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061283 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.059791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4692 %
Double Excitation Contribution : 4.5308 %
||T1||/||T2|| : 4.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.968740 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048781 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046631 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.059631 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048581 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.057272 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.074739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042571
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4944359737 13.4542872478
2 0.7477285870 20.3467298652
3 0.9075485038 24.6956510250
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.341149797323638
@@ 7 2 -108.087857184044665
@@ 7 3 -107.928037267268593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.2070 % / 0.8423 %
||T1||/||T2|| : 9.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.958100 |
| 7 1 | 2 3 | 18 | | -0.255037 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035382 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025163 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021129 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6558 %
Double Excitation Contribution (+/-): 0.1975 % / 1.1467 %
||T1||/||T2|| : 8.5670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.980919 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025501 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025265 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034454 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034864 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6420 %
Double Excitation Contribution (+/-): 0.2815 % / 1.0765 %
||T1||/||T2|| : 8.5228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.974744 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028013 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031108 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024581 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029577 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.027373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023307
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6813257455 18.5398166317
2 0.6889924670 18.7484387369
3 1.1743318087 31.9551940362
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.154260025574729
@@ 8 2 -108.146593304043634
@@ 8 3 -107.661253962340211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5363 %
Double Excitation Contribution : 2.4637 %
||T1||/||T2|| : 6.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.673904 |
| 7 2 | 1 1 | 10 | | 0.673904 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010712 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010750 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006526 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012049 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009357 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009191 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015737 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009191 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012327 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007694 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008176 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010750 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006526 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012049 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015737 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009191 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009357 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009191 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012327 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010712 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007694 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008176 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007448 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007448 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006663 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018749 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009320 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018749 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009320 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007457 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007457 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.009481 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009693 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010200 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012620 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008104 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008208 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006316 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007352 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017361 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.006978 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017361 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007074 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007074 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010154 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010154 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007147 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018795 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.008782 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007147 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011277 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018795 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008782 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006663 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018749 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009320 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018749 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009320 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007457 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007457 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017361 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.009481 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007074 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009693 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010200 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012620 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008104 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008208 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006316 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007352 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.006978 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017361 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007074 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010154 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010154 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018795 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007147 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018795 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008782 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007147 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.008782 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011277 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010750 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006526 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018075 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009284 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.006963 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009191 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006330 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.009356 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.019400 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012049 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011671 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.008812 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007115 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010470 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007660 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026049 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.016566 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012314 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012327 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011081 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015664 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009191 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006847 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013372 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006526 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.009356 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.019400 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012049 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011671 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.008812 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018075 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009284 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.006963 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009191 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010750 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026049 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015664 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009191 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006847 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006330 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010470 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007660 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011081 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007115 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.016566 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012314 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012327 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5732 %
Double Excitation Contribution : 3.4268 %
||T1||/||T2|| : 5.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.674855 |
| 7 2 | 1 1 | 10 | | 0.674855 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.059180 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2511 %
Double Excitation Contribution : 5.7489 %
||T1||/||T2|| : 4.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.662410 |
| 7 2 | 2 1 | 11 | | -0.662446 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.053133 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.050218 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.053130 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.050215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047954
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6474378328 17.6176796192
2 0.6772738957 18.4295601921
3 1.1204576150 30.4892026539
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.188147938275407
@@ 8 2 -108.158311875301408
@@ 8 3 -107.715128155988211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.1264 % / 0.5204 %
||T1||/||T2|| : 12.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.671590 |
| 6 3 | 2 1 | 19 | | -0.206268 |
| 7 2 | 1 1 | 10 | | 0.671590 |
| 7 2 | 2 1 | 11 | | -0.206268 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003502 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004932 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003993 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004519 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005938 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004069 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003993 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007501 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005938 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004456 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004519 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003502 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003781 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004932 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004069 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003858 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003858 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003338 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009471 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004681 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005597 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004260 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004078 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004642 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003909 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005295 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006217 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004096 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004116 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003622 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008531 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.003634 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003607 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005695 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006816 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005158 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003503 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003497 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005173 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003351 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005198 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007226 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003747 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003283 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003519 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005186 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009022 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004254 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003338 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005597 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004260 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009471 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004681 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004078 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008531 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004642 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003607 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003909 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005295 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006217 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004096 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004116 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003622 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.003634 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003503 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005173 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003497 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003283 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009022 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004254 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003519 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005695 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006816 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005158 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003351 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005198 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007226 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003747 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005186 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004043 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005513 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004219 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003226 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008773 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004501 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003425 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004680 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004250 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004197 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005735 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009223 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005985 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003525 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005687 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003492 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004194 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005119 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003937 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013116 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007757 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006064 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006176 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005308 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003459 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005980 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004179 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006700 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003226 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004250 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004197 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005735 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009223 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005985 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003525 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005687 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003492 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004194 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007501 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008773 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004501 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004456 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003425 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004680 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003459 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004043 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005513 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004219 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013116 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005980 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005119 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003937 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005308 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003781 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007757 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006064 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006176 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004179 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9739 %
Double Excitation Contribution (+/-): 0.1554 % / 0.8706 %
||T1||/||T2|| : 9.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678267 |
| 7 2 | 1 1 | 10 | | -0.678268 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030344 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.4047 %
Double Excitation Contribution (+/-): 0.8114 % / 74.7839 %
||T1||/||T2|| : 0.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.459716 |
| 8 1 | 1 3 | 7 | | -0.106941 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.564385 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.564390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.098802
Printed all double excitations greater than 0.173891
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -108.8355857710301109
Iter. 1: Coupled cluster CC3 energy : -108.8463037696144085
Iter. 2: Coupled cluster CC3 energy : -108.8463213010395663
Iter. 3: Coupled cluster CC3 energy : -108.8465349177372588
Iter. 4: Coupled cluster CC3 energy : -108.8465358069328062
Iter. 5: Coupled cluster CC3 energy : -108.8465354186511149
Iter. 6: Coupled cluster CC3 energy : -108.8465356569234643
Iter. 7: Coupled cluster CC3 energy : -108.8465357270201395
Iter. 8: Coupled cluster CC3 energy : -108.8465357235557036
CC3 energy converged to within 0.10D-07 is -108.846535723556
Final 2-norm of the CC vector function: 5.53020701D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.8355857710
Total CC3 energy: -108.8465357236
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.821535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7254993088 19.7418404370
2 0.7637103394 20.7816154692
3 0.8190888744 22.2885420648
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.121036414711199
@@ 1 2 -108.082825384205208
@@ 1 3 -108.027446849106198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6438 %
Double Excitation Contribution : 6.3562 %
||T1||/||T2|| : 3.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.924846 |
| 5 5 | 1 2 | 68 | | -0.197936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063654 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082001 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.058006 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082001 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.058006 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8117 %
Double Excitation Contribution : 5.1883 %
||T1||/||T2|| : 4.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.249161 |
| 1 1 | 2 3 | 28 | | 0.402909 |
| 2 2 | 1 1 | 40 | | -0.207103 |
| 3 3 | 1 1 | 47 | | -0.207103 |
| 5 5 | 1 2 | 68 | | 0.796681 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072343 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063582 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053986 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051281 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051281 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.825133 |
| 5 5 | 1 2 | 68 | | -0.470032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.069120 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.068386 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.068386 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.083146 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.055143 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.083146 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.055143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.819089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725496 19.741756
2 0.763710 20.781594
3 0.819086 22.288473
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 -108.027449373410505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6438 %
Double Excitation Contribution : 6.3562 %
||T1||/||T2|| : 3.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.924845 |
| 5 5 | 1 2 | 68 | | -0.197940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063654 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082001 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.058007 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082001 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.058007 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8117 %
Double Excitation Contribution : 5.1883 %
||T1||/||T2|| : 4.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.249177 |
| 1 1 | 2 3 | 28 | | 0.402898 |
| 2 2 | 1 1 | 40 | | -0.207103 |
| 3 3 | 1 1 | 47 | | -0.207103 |
| 5 5 | 1 2 | 68 | | 0.796682 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072344 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063582 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053986 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051281 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051281 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.825140 |
| 5 5 | 1 2 | 68 | | -0.470020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.069120 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.068385 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.068385 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.083147 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.055144 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.083147 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.055144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.763710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725515 19.742264
2 0.763723 20.781954
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.082812948202090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6702 %
Double Excitation Contribution : 6.3298 %
||T1||/||T2|| : 3.8469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.924988 |
| 5 5 | 1 2 | 68 | | -0.197971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063408 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081772 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057937 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081772 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057937 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8278 %
Double Excitation Contribution : 5.1722 %
||T1||/||T2|| : 4.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.249436 |
| 1 1 | 2 3 | 28 | | 0.402850 |
| 2 2 | 1 1 | 40 | | -0.207062 |
| 3 3 | 1 1 | 47 | | -0.207062 |
| 5 5 | 1 2 | 68 | | 0.796747 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072180 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063458 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053866 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051135 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051135 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045485
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725526 19.742558
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.121010028597041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6880 %
Double Excitation Contribution : 6.3120 %
||T1||/||T2|| : 3.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925080 |
| 5 5 | 1 2 | 68 | | -0.197983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063248 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081615 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057889 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081615 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057889 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193585
Printed all double excitations greater than 0.050247
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.816172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6537804231 17.7902702813
2 0.7199637863 19.5912112055
3 0.8139293887 22.1481453149
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.192755300479718
@@ 1 2 -108.126571937285533
@@ 1 3 -108.032606334885116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8541 %
Double Excitation Contribution (+/-): 0.3250 % / 0.8208 %
||T1||/||T2|| : 9.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.851187 |
| 5 5 | 1 2 | 68 | | 0.440145 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028482 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3576 %
Double Excitation Contribution (+/-): 0.3251 % / 1.3173 %
||T1||/||T2|| : 7.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.445942 |
| 1 1 | 2 3 | 28 | | 0.569954 |
| 5 5 | 1 2 | 68 | | 0.671137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026055 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032881 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027466 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4572 %
Double Excitation Contribution (+/-): 0.5681 % / 1.9747 %
||T1||/||T2|| : 6.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.788417 |
| 5 5 | 1 2 | 68 | | -0.564657 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.042837 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039946 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039946 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.040182 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.040182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031892
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= 0.813929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653778 17.790206
2 0.719959 19.591084
3 0.813921 22.147921
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.032614564153235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8541 %
Double Excitation Contribution (+/-): 0.3251 % / 0.8208 %
||T1||/||T2|| : 9.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.851199 |
| 5 5 | 1 2 | 68 | | 0.440127 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028483 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3576 %
Double Excitation Contribution (+/-): 0.3251 % / 1.3173 %
||T1||/||T2|| : 7.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.445925 |
| 1 1 | 2 3 | 28 | | 0.569945 |
| 5 5 | 1 2 | 68 | | 0.671156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026054 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032881 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027466 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4572 %
Double Excitation Contribution (+/-): 0.5681 % / 1.9747 %
||T1||/||T2|| : 6.1909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.788429 |
| 5 5 | 1 2 | 68 | | -0.564644 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.042837 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039946 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039946 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.040182 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.040182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031892
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= 0.719959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653796 17.790708
2 0.719954 19.590948
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.126581598948746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8600 %
Double Excitation Contribution (+/-): 0.3230 % / 0.8170 %
||T1||/||T2|| : 9.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.851270 |
| 5 5 | 1 2 | 68 | | 0.440080 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028384 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3680 %
Double Excitation Contribution (+/-): 0.3229 % / 1.3091 %
||T1||/||T2|| : 7.7637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.446113 |
| 1 1 | 2 3 | 28 | | 0.569882 |
| 5 5 | 1 2 | 68 | | 0.671164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025947 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032699 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027343 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025550
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653812 17.791133
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.192723578514475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8641 %
Double Excitation Contribution (+/-): 0.3216 % / 0.8143 %
||T1||/||T2|| : 9.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.851319 |
| 5 5 | 1 2 | 68 | | 0.440043 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028315 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021316
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059519137 16.4887903372
2 0.7368889246 20.0517676460
3 0.8587439060 23.3676103629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.240583809829147
@@ 2 2 -108.109646799004523
@@ 2 3 -107.987791817599970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9699 %
Double Excitation Contribution : 7.0301 %
||T1||/||T2|| : 3.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.945658 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135129 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068255 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088816 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057923 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9569 %
Double Excitation Contribution : 6.0431 %
||T1||/||T2|| : 3.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.963867 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093427 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075262 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054683 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078056 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0706 %
Double Excitation Contribution : 4.9294 %
||T1||/||T2|| : 4.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.049087 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.046576 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078688 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058257 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054283 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
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= 0.858744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605953 16.488814
2 0.736890 20.051786
3 0.858747 23.367685
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.987789081448000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9699 %
Double Excitation Contribution : 7.0301 %
||T1||/||T2|| : 3.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.945658 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135129 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068255 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088816 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057923 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9587 %
Double Excitation Contribution : 6.0413 %
||T1||/||T2|| : 3.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093409 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075253 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054678 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078045 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0706 %
Double Excitation Contribution : 4.9294 %
||T1||/||T2|| : 4.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.049087 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.046576 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078688 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058257 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054284 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
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= 0.736890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606022 16.490690
2 0.736904 20.052189
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.109631308081489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0243 %
Double Excitation Contribution : 6.9757 %
||T1||/||T2|| : 3.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.945963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.134390 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068087 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088258 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057760 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0087 %
Double Excitation Contribution : 5.9913 %
||T1||/||T2|| : 3.9612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.964140 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.092796 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.074868 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054550 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.077614 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048954
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606093 16.492627
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.240442814249974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0763 %
Double Excitation Contribution : 6.9237 %
||T1||/||T2|| : 3.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.946256 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.133676 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.067914 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.087740 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057601 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.848800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5130944216 13.9620094425
2 0.7192160913 19.5708653917
3 0.8449719170 22.9928554810
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.333441301944134
@@ 2 2 -108.127319632205882
@@ 2 3 -108.001563806524231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6858 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0924 %
||T1||/||T2|| : 8.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956612 |
| 6 5 | 2 2 | 47 | | -0.254036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023580 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024020 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023419 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043184 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028847 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3192 %
||T1||/||T2|| : 7.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.973036 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038742 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026612 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038310 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027031 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.027011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.3555 % / 1.1992 %
||T1||/||T2|| : 7.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.971947 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028518 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029571 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
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= 0.844972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513091 13.961918
2 0.719209 19.570666
3 0.844969 22.992774
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.001566795637487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6858 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0924 %
||T1||/||T2|| : 8.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956612 |
| 6 5 | 2 2 | 47 | | -0.254036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023580 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024020 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023419 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043184 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028847 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3192 %
||T1||/||T2|| : 7.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.973037 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038742 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026612 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038310 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027031 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.027011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.3555 % / 1.1992 %
||T1||/||T2|| : 7.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.971948 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028518 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029571 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
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= 0.719209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513142 13.963291
2 0.719212 19.570748
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.127323945970090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6942 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0853 %
||T1||/||T2|| : 8.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956682 |
| 6 5 | 2 2 | 47 | | -0.253919 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023461 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023965 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023288 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042959 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028776 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3497 %
Double Excitation Contribution (+/-): 0.3417 % / 1.3086 %
||T1||/||T2|| : 7.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.973122 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027407 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038545 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026552 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038105 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026966 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.026867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513225 13.965555
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.333311004669923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7067 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0745 %
||T1||/||T2|| : 8.7363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956784 |
| 6 5 | 2 2 | 47 | | -0.253756 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023292 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023891 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023099 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042603 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028655 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059519137 16.4887903372
2 0.7368889246 20.0517676460
3 0.8587439060 23.3676103629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.240583809829161
@@ 3 2 -108.109646799004508
@@ 3 3 -107.987791817599970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9699 %
Double Excitation Contribution : 7.0301 %
||T1||/||T2|| : 3.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.945658 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088816 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057923 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135129 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068255 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9569 %
Double Excitation Contribution : 6.0431 %
||T1||/||T2|| : 3.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.963867 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093427 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078056 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055184 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075262 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0706 %
Double Excitation Contribution : 4.9294 %
||T1||/||T2|| : 4.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.046576 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058257 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078688 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.049087 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054283 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
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= 0.858744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605953 16.488814
2 0.736890 20.051786
3 0.858747 23.367685
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.987789081447985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9699 %
Double Excitation Contribution : 7.0301 %
||T1||/||T2|| : 3.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.945658 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088816 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057923 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135129 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068255 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192842
Printed all double excitations greater than 0.053029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9587 %
Double Excitation Contribution : 6.0413 %
||T1||/||T2|| : 3.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093409 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078045 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055179 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075253 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0706 %
Double Excitation Contribution : 4.9294 %
||T1||/||T2|| : 4.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.046576 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058257 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078688 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.049087 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054284 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044405
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= 0.736890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606022 16.490690
2 0.736904 20.052189
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.109631308081461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0243 %
Double Excitation Contribution : 6.9757 %
||T1||/||T2|| : 3.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.945963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088258 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057760 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.134390 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068087 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0087 %
Double Excitation Contribution : 5.9913 %
||T1||/||T2|| : 3.9612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.964140 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.092796 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.077614 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055039 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.074868 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048954
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606093 16.492627
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.240442814249988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0763 %
Double Excitation Contribution : 6.9237 %
||T1||/||T2|| : 3.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.946256 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.087740 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057601 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.133676 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.067914 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.848800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5130944216 13.9620094425
2 0.7192160913 19.5708653917
3 0.8449719170 22.9928554810
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.333441301944148
@@ 3 2 -108.127319632205868
@@ 3 3 -108.001563806524231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6858 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0924 %
||T1||/||T2|| : 8.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956612 |
| 7 5 | 2 2 | 47 | | -0.254036 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043184 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028847 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023580 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024020 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031452 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3192 %
||T1||/||T2|| : 7.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.973036 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038310 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027031 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038742 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026612 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.027011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.3555 % / 1.1992 %
||T1||/||T2|| : 7.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.971947 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029571 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028518 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
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= 0.844972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513091 13.961918
2 0.719209 19.570666
3 0.844969 22.992774
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.001566795637473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6858 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0924 %
||T1||/||T2|| : 8.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956612 |
| 7 5 | 2 2 | 47 | | -0.254036 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043184 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028847 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023580 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024020 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031452 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3361 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3192 %
||T1||/||T2|| : 7.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.973037 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038310 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027031 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038742 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026612 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.027011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.3555 % / 1.1992 %
||T1||/||T2|| : 7.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.971948 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029571 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028518 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
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= 0.719209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513142 13.963291
2 0.719212 19.570748
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.127323945970076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6942 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0853 %
||T1||/||T2|| : 8.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956682 |
| 7 5 | 2 2 | 47 | | -0.253919 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042959 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028776 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023461 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023965 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031268 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3497 %
Double Excitation Contribution (+/-): 0.3417 % / 1.3086 %
||T1||/||T2|| : 7.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.973122 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027407 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038105 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026966 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038545 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026552 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.026867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513225 13.965555
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.333311004669937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7067 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0745 %
||T1||/||T2|| : 8.7363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956784 |
| 7 5 | 2 2 | 47 | | -0.253756 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042603 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028655 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023292 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023891 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031010 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022745
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.122400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8887174567 24.1832321675
2 0.8919129288 24.2701853879
3 1.0251808815 27.8965908503
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.957818266887173
@@ 4 2 -107.954622794738924
@@ 4 3 -107.821354842087899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3351 %
Double Excitation Contribution : 4.6649 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689298 |
| 3 2 | 1 1 | 10 | | 0.689298 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049641 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047535 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047535 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2746 %
Double Excitation Contribution : 4.7254 %
||T1||/||T2|| : 4.4902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689086 |
| 3 2 | 1 1 | 10 | | -0.689086 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043862 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043862 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043862 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4868 %
Double Excitation Contribution : 97.5132 %
||T1||/||T2|| : 0.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.148261 |
| 8 5 | 1 2 | 27 | | 0.051213 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.566283 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.714674 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.203929 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.203929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.031539
Printed all double excitations greater than 0.197498
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= 1.025181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888846 24.186731
2 0.892042 24.273691
3 1.027664 27.964155
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= 1.027664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888844 24.186676
2 0.892040 24.273636
3 1.027602 27.962485
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.818933289340819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3661 %
Double Excitation Contribution : 4.6339 %
||T1||/||T2|| : 4.5365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689409 |
| 3 2 | 1 1 | 10 | | 0.689409 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049457 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047353 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047353 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3084 %
Double Excitation Contribution : 4.6916 %
||T1||/||T2|| : 4.5072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689208 |
| 3 2 | 1 1 | 10 | | -0.689208 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043684 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043684 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043684 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5496 %
Double Excitation Contribution : 97.4504 %
||T1||/||T2|| : 0.1617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.150253 |
| 8 5 | 1 2 | 27 | | 0.051515 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.567155 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.713097 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.204196 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.204196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.031935
Printed all double excitations greater than 0.197434
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= 0.892040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889016 24.191343
2 0.892211 24.278289
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= 0.892211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889015 24.191339
2 0.892211 24.278285
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 -107.954325140654305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4050 %
Double Excitation Contribution : 4.5950 %
||T1||/||T2|| : 4.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689549 |
| 3 2 | 1 1 | 10 | | 0.689549 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049227 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047126 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047126 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3509 %
Double Excitation Contribution : 4.6491 %
||T1||/||T2|| : 4.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689361 |
| 3 2 | 1 1 | 10 | | -0.689361 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043461 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043461 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043461 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043124
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.889015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889018 24.191407
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.957517838788704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4050 %
Double Excitation Contribution : 4.5950 %
||T1||/||T2|| : 4.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689549 |
| 3 2 | 1 1 | 10 | | 0.689549 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049227 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047126 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047126 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.106842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8752514681 23.8168039789
2 0.8934266512 24.3113758689
3 1.0043153766 27.3288115819
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.971284255452048
@@ 4 2 -107.953109072367951
@@ 4 3 -107.842220346909045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6699 %
Double Excitation Contribution (+/-): 0.2584 % / 1.0718 %
||T1||/||T2|| : 8.6128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700622 |
| 3 2 | 1 1 | 10 | | 0.700622 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005444 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005444 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007381 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006754 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005135 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005205 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009146 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005370 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006581 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005695 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010498 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008326 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017848 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010308 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005205 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009146 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006581 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005370 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006754 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005135 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007381 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008225 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009278 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008225 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012866 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017758 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005889 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005764 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005695 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010498 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017848 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008326 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010308 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012866 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017758 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005764 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005889 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010248 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019384 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012669 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014733 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005792 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006176 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007867 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020305 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005812 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013331 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.019028 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006670 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009344 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006993 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004994 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004995 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005693 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006318 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005500 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018653 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005258 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005144 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005979 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007840 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006454 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004994 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004995 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005693 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006318 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010248 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019384 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012669 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014733 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005792 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006176 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007867 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018653 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006454 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020305 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013331 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019028 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006670 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009344 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006993 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005258 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005144 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005979 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005812 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005500 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007840 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006229 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005786 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005174 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004647 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018681 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011141 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006229 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005786 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004811 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005174 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004647 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018681 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011141 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004811 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006840 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006840 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006877 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006586 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006912 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004840 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006192 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005175 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010741 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007521 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006192 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005175 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006586 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006877 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010741 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007521 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006912 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.004613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5292 %
Double Excitation Contribution (+/-): 0.2718 % / 1.1990 %
||T1||/||T2|| : 8.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700777 |
| 3 2 | 1 1 | 10 | | -0.700777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008466 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005161 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005755 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005755 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007615 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.007099 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005375 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007615 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006450 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011465 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008689 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019402 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011043 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007615 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.007099 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005375 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007615 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004887 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.009013 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005163 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004887 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005163 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004887 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005926 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004887 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014241 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018786 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006250 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005818 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006450 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011465 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019402 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008689 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011043 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014241 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018786 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005818 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006250 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005867 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010064 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019588 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012434 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014698 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005867 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006104 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007797 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005867 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023196 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005913 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013157 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.019092 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006570 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009318 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007100 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005675 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005353 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005107 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005675 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006424 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005640 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020425 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005345 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005078 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005675 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009010 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006240 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005353 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005107 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005675 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006424 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010064 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019588 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012434 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014698 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005867 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006104 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007797 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020425 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006240 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023196 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013157 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019092 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006570 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009318 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007100 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005345 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005078 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005913 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005640 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009010 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005345 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005345 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006359 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006067 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004987 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019065 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011573 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006359 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006067 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004931 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004987 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019065 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011573 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004931 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007091 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007091 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.008017 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005091 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006196 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006548 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005027 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005382 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.012006 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009711 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005091 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005382 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006196 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008017 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.012006 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009711 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006548 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.004851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution (+/-): 0.8499 % / 99.1298 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010037 |
| 3 2 | 1 1 | 10 | | -0.010037 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.567977 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.718311 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.211766 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.211766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.002848
Printed all double excitations greater than 0.199980
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= 1.004315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875366 23.819925
2 0.893562 24.315051
3 1.006998 27.401821
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= 1.006998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875367 23.819953
2 0.893563 24.315080
3 1.006930 27.399972
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.839605252446205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6799 %
Double Excitation Contribution (+/-): 0.2563 % / 1.0638 %
||T1||/||T2|| : 8.6459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700657 |
| 3 2 | 1 1 | 10 | | 0.700657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005445 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005445 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007372 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006704 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005107 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005198 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009133 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005370 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006569 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005678 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010475 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008314 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017720 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010265 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005198 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009133 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006569 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005370 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006704 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005107 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007372 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008203 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009250 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008203 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012770 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017660 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005872 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005726 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005678 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010475 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017720 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008314 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010265 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012770 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017660 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005726 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005872 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010187 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019282 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012586 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014653 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005779 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006174 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007864 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020201 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005810 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013248 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018938 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006642 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009321 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006982 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004989 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004977 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005686 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006315 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005496 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018561 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005249 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005143 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005980 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007836 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006450 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004989 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004977 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005686 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006315 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010187 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019282 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012586 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014653 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005779 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006174 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007864 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018561 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006450 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020201 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013248 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018938 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006642 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009321 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006982 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005249 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005143 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005980 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005810 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005496 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007836 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006207 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005777 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005166 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004639 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018555 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011097 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006207 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005777 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004806 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005166 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004639 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018555 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011097 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004806 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006839 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006839 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006854 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006552 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006896 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004835 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006163 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005157 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010712 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007513 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006163 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005157 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006552 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006854 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010712 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007513 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006896 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.004596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5411 %
Double Excitation Contribution (+/-): 0.2695 % / 1.1894 %
||T1||/||T2|| : 8.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700819 |
| 3 2 | 1 1 | 10 | | -0.700819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008460 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005140 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005753 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005753 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007605 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.007045 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005349 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007605 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006432 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011445 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008680 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019246 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010989 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007605 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.007045 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005349 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007605 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004878 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.008962 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005135 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004878 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005135 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004878 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005917 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004878 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014132 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018658 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006222 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005771 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006432 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011445 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019246 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008680 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010989 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014132 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018658 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005771 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006222 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005853 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010002 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019485 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012348 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014615 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005853 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006101 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007793 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005853 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023095 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005910 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013070 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018999 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006544 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009296 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007089 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005667 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005350 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005089 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005667 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006420 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005637 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020335 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005335 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005076 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005667 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009004 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006236 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005350 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005089 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005667 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006420 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010002 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019485 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012348 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014615 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005853 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006101 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007793 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020335 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006236 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023095 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013070 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018999 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006544 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009296 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007089 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005335 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005076 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005910 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005637 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009004 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005335 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005335 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006335 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006051 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004981 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018899 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011507 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006335 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006051 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004924 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004981 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018899 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011507 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004924 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007087 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007087 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007995 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005079 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006160 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006535 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005022 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005360 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.011976 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009700 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005079 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005360 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006160 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007995 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011976 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009700 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006535 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.004831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution (+/-): 0.8517 % / 99.1294 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.009699 |
| 3 2 | 1 1 | 10 | | -0.009699 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.569131 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.716880 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.212053 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.212053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.002752
Printed all double excitations greater than 0.199981
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= 0.893563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875490 23.823302
2 0.893703 24.318887
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= 0.893703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875490 23.823304
2 0.893703 24.318889
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 -107.952832981009180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.2542 % / 1.0553 %
||T1||/||T2|| : 8.6811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700692 |
| 3 2 | 1 1 | 10 | | 0.700692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005439 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005439 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007360 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006656 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005080 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005190 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009119 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005369 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006561 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005663 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010459 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008307 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017575 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010211 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005190 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009119 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006561 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005369 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006656 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005080 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007360 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008186 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009231 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008186 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012664 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017542 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005841 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005685 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005663 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010459 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017575 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008307 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010211 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012664 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017542 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005685 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005841 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010129 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019181 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012506 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014577 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005766 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006171 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007858 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020113 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005806 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013165 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018849 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006620 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009302 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006971 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004984 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004962 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005679 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006310 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005491 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018480 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005240 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005141 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005978 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007828 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006444 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004984 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004962 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005679 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006310 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010129 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019181 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012506 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014577 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005766 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006171 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007858 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018480 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006444 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020113 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013165 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018849 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006620 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009302 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006971 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005240 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005141 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005978 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005806 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005491 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007828 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006176 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005765 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005165 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004636 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018402 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011036 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006176 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005765 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004800 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005165 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004636 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018402 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011036 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004800 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006833 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006833 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006833 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006508 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006885 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004832 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006114 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005136 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010681 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007504 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006114 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005136 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006508 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006833 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010681 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007504 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006885 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.004577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5530 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1798 %
||T1||/||T2|| : 8.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700861 |
| 3 2 | 1 1 | 10 | | -0.700861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008452 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005119 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005750 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005750 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007594 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006993 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005322 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007594 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006414 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011425 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008670 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019092 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010934 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007594 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006993 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005322 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007594 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004870 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.008912 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005108 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004870 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005108 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004870 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005907 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004870 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014024 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018530 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006194 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005728 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006414 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011425 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019092 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008670 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010934 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014024 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018530 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005728 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006194 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005838 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.009939 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019381 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012263 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014533 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005838 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006098 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007788 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005838 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022995 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005907 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.012983 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018907 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006518 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009275 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007077 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005658 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005347 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005071 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005658 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006416 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005632 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020245 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005326 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005074 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005658 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008995 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006231 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005347 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005071 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005658 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006416 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.009939 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019381 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012263 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014533 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005838 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006098 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007788 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020245 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006231 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022995 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012983 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018907 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006518 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009275 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007077 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005326 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005074 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005907 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005632 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008995 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005326 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005326 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006302 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006034 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004976 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018735 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011441 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006302 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006034 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004919 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004976 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018735 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011441 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004919 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007082 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007082 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007971 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005062 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006122 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006523 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005017 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005338 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.011942 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009687 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005062 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005338 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006122 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007971 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011942 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009687 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006523 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.004812
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875509 23.823799
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.971027186271186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6917 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0543 %
||T1||/||T2|| : 8.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700697 |
| 3 2 | 1 1 | 10 | | 0.700697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005440 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005440 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007357 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006651 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005077 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005188 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009116 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005369 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006559 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005660 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010456 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008306 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017562 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010207 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005188 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009116 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006559 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005369 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006651 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005077 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007357 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008182 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009225 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008182 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012654 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017529 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005839 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005680 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005660 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010456 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017562 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008306 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010207 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012654 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017529 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005680 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005839 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010122 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019170 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012497 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014568 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005764 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006170 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007857 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020100 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005805 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013156 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018839 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006616 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009298 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006969 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004984 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004956 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005677 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006308 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005490 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018467 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005239 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005139 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005978 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007824 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006443 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004984 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004956 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005677 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006308 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010122 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019170 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012497 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014568 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005764 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006170 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007857 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018467 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006443 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020100 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013156 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018839 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006616 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009298 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006969 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005239 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005139 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005978 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005805 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005490 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007824 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006173 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005763 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005164 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004636 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018386 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011030 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006173 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005763 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004800 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005164 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004636 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018386 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011030 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004800 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006835 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006835 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006829 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006503 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006882 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004832 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006110 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005134 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010676 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007503 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006110 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005134 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006503 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006829 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010676 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007503 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006882 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004575
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.738177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6856285798 18.6569027092
2 0.7066437601 19.2287548545
3 0.7358105100 20.0224224922
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.160907143795541
@@ 5 2 -108.139891963499238
@@ 5 3 -108.110725213597917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8867 %
Double Excitation Contribution : 4.1133 %
||T1||/||T2|| : 4.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.672729 |
| 7 3 | 1 1 | 51 | | 0.672729 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070899 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4848 %
Double Excitation Contribution : 5.5152 %
||T1||/||T2|| : 4.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.726030 |
| 5 1 | 1 3 | 29 | | 0.472711 |
| 6 2 | 1 1 | 43 | | 0.293649 |
| 7 3 | 1 1 | 51 | | 0.293649 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050902 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050784 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0459 %
Double Excitation Contribution : 6.9541 %
||T1||/||T2|| : 3.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.478119 |
| 1 5 | 2 2 | 73 | | 0.316143 |
| 5 1 | 1 3 | 29 | | 0.767219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064238 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.074651 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065052 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.057292 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065052 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.057292 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.065462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052741
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= 0.735811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685632 18.656990
2 0.706644 19.228775
3 0.735810 20.022395
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.110726223086900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8867 %
Double Excitation Contribution : 4.1133 %
||T1||/||T2|| : 4.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.672729 |
| 7 3 | 1 1 | 51 | | 0.672729 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070899 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4848 %
Double Excitation Contribution : 5.5152 %
||T1||/||T2|| : 4.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.726028 |
| 5 1 | 1 3 | 29 | | 0.472714 |
| 6 2 | 1 1 | 43 | | 0.293649 |
| 7 3 | 1 1 | 51 | | 0.293649 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050902 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050784 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0459 %
Double Excitation Contribution : 6.9541 %
||T1||/||T2|| : 3.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.478124 |
| 1 5 | 2 2 | 73 | | 0.316143 |
| 5 1 | 1 3 | 29 | | 0.767216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064238 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.074651 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065052 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.057292 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065052 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.057292 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.065463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052741
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= 0.706644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685679 18.658276
2 0.706666 19.229354
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.139869953718957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8935 %
Double Excitation Contribution : 4.1065 %
||T1||/||T2|| : 4.8324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.672756 |
| 7 3 | 1 1 | 51 | | 0.672756 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070774 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4941 %
Double Excitation Contribution : 5.5059 %
||T1||/||T2|| : 4.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.726107 |
| 5 1 | 1 3 | 29 | | 0.472747 |
| 6 2 | 1 1 | 43 | | 0.293609 |
| 7 3 | 1 1 | 51 | | 0.293609 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050865 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050746 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194416
Printed all double excitations greater than 0.046929
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685714 18.659235
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.160821438245677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8974 %
Double Excitation Contribution : 4.1026 %
||T1||/||T2|| : 4.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.672773 |
| 7 3 | 1 1 | 51 | | 0.672773 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070716 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040510
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.668882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6053057864 16.4712083174
2 0.6463565429 17.5882562253
3 0.6675017523 18.1636466418
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.241229937185210
@@ 5 2 -108.200179180660641
@@ 5 3 -108.179033971287552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3101 %
Double Excitation Contribution (+/-): 0.1725 % / 0.5174 %
||T1||/||T2|| : 11.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.641554 |
| 6 2 | 2 1 | 44 | | -0.230219 |
| 7 3 | 1 1 | 51 | | 0.641554 |
| 7 3 | 2 1 | 52 | | -0.230219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007773 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007773 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003540 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003540 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2619 %
Double Excitation Contribution (+/-): 0.1479 % / 0.5901 %
||T1||/||T2|| : 11.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.671819 |
| 6 2 | 2 1 | 44 | | 0.204782 |
| 7 3 | 1 1 | 51 | | 0.671819 |
| 7 3 | 2 1 | 52 | | -0.204782 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9846 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8221 %
||T1||/||T2|| : 9.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.649764 |
| 1 5 | 2 2 | 73 | | 0.244742 |
| 5 1 | 1 3 | 29 | | 0.648786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004150 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.014583 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.008323 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009589 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.014322 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004903 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004445 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005340 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005858 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.014322 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004903 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005741 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.013063 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010313 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006128 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009437 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005637 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.017387 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.010369 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006930 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005026 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007554 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.019810 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006129 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004448 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008133 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.011443 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006930 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.017387 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005026 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008133 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.011443 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007554 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.019810 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006129 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004448 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.010369 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012177 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009522 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007718 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004804 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.005238 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006251 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006884 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004774 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.005215 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.007293 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006775 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012177 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006259 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004725 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.004235 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.017243 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.006554 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.010199 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.005302 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.004235 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.016100 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.004048 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005095 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.017287 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007872 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.011599 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009644 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004448 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.005234 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008135 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.007196 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004625 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005456 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005226 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005456 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004725 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.017243 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.006554 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.004235 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.010199 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.005302 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.004235 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.016100 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.004048 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005095 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.017287 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007872 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.011599 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009644 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004448 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.005234 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005456 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008135 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.007196 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004625 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005456 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005226 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004625 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.004031
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= 0.667502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605306 16.471208
2 0.646357 17.588263
3 0.667501 18.163625
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 -108.179034778727342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3101 %
Double Excitation Contribution (+/-): 0.1725 % / 0.5174 %
||T1||/||T2|| : 11.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.641552 |
| 6 2 | 2 1 | 44 | | -0.230219 |
| 7 3 | 1 1 | 51 | | 0.641552 |
| 7 3 | 2 1 | 52 | | -0.230219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007774 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007774 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003539 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003539 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2619 %
Double Excitation Contribution (+/-): 0.1479 % / 0.5901 %
||T1||/||T2|| : 11.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.671819 |
| 6 2 | 2 1 | 44 | | 0.204782 |
| 7 3 | 1 1 | 51 | | 0.671819 |
| 7 3 | 2 1 | 52 | | -0.204782 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9846 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8221 %
||T1||/||T2|| : 9.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.649764 |
| 1 5 | 2 2 | 73 | | 0.244742 |
| 5 1 | 1 3 | 29 | | 0.648786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004150 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.014583 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.008323 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009589 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.014322 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004903 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004445 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005340 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005858 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.014322 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004903 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005741 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.013063 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010313 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006128 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009437 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005637 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.017387 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.010369 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006930 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005026 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007554 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.019810 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006129 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004448 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008133 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.011443 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006930 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.017387 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005026 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008133 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.011443 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007554 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.019810 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006129 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004448 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.010369 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012177 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009522 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007718 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004804 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.005238 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006251 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006884 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004774 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.005215 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.007293 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006775 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012177 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006259 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004725 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.004235 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.017243 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.006554 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.010199 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.005302 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.004235 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.016100 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.004048 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005095 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.017287 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007872 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.011599 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009644 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004448 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.005234 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008135 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.007196 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004625 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005456 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005226 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005456 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004725 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.017243 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.006554 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.004235 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.010199 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.005302 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.004235 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.016100 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.004048 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005095 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.017287 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007872 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.011599 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009644 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004448 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.005234 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005456 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008135 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.007196 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004625 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005456 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005226 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004625 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.004031
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= 0.646357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605306 16.471202
2 0.646361 17.588370
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.200174998067794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3101 %
Double Excitation Contribution (+/-): 0.1725 % / 0.5174 %
||T1||/||T2|| : 11.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.641552 |
| 6 2 | 2 1 | 44 | | -0.230219 |
| 7 3 | 1 1 | 51 | | 0.641552 |
| 7 3 | 2 1 | 52 | | -0.230219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007774 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007774 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003539 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003539 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2619 %
Double Excitation Contribution (+/-): 0.1479 % / 0.5901 %
||T1||/||T2|| : 11.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.671819 |
| 6 2 | 2 1 | 44 | | 0.204782 |
| 7 3 | 1 1 | 51 | | 0.671819 |
| 7 3 | 2 1 | 52 | | -0.204782 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003436
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605342 16.472191
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.241193832150088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3114 %
Double Excitation Contribution (+/-): 0.1721 % / 0.5165 %
||T1||/||T2|| : 12.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.641556 |
| 6 2 | 2 1 | 44 | | -0.230200 |
| 7 3 | 1 1 | 51 | | 0.641556 |
| 7 3 | 2 1 | 52 | | -0.230200 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006045 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006045 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010673 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004338 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004490 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003420 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005248 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007763 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003511 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004159 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004159 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006800 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005807 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009018 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003671 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005608 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004052 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013686 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004647 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010653 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003511 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004159 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004159 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004490 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003420 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005248 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010653 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006800 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005807 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009018 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003671 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005608 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004052 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008475 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010673 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004170 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004520 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003374 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008275 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004338 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003342 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013686 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004647 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007763 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005985 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004980 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005985 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004980 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003557 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003557 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009603 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009603 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004298 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004298 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008947 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005221 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004418 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005622 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006430 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003947 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004041 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003463 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008947 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003565 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003456 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006450 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004407 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003538 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003968 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005410 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007171 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003584 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009571 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004243 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006974 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003456 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004000 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005694 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009571 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004243 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003326 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009603 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009603 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004298 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004298 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005221 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004418 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005622 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006430 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003947 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004041 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003463 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008947 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008947 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009571 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004243 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003565 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006974 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009571 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003456 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003456 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006450 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004407 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003538 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003968 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005410 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007171 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003584 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004243 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004000 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005694 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003326 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004159 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004159 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008475 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008275 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004170 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004520 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003374 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.003319
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.916965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5475929359 14.9007617700
2 0.7563102325 20.5802483182
3 0.9117584875 24.8102105106
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.298942787635013
@@ 6 2 -108.090225491066477
@@ 6 3 -107.934777236037050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0117 %
Double Excitation Contribution : 5.9883 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944491 |
| 6 1 | 2 3 | 18 | | -0.196692 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117961 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.077029 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062710 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052354 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.962096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055478 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056356 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078700 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.081301 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.070253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.962468 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065988 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057503 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.085342 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057286 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
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= 0.911758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547592 14.900735
2 0.756309 20.580213
3 0.911762 24.810301
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.934773927424814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0117 %
Double Excitation Contribution : 5.9883 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944491 |
| 6 1 | 2 3 | 18 | | -0.196692 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117961 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.077029 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062711 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052354 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.962096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055479 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056356 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078699 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.081301 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.070253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.962468 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065988 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057503 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.085342 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057286 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
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= 0.756309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547635 14.901912
2 0.756342 20.581117
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.090193570060322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0660 %
Double Excitation Contribution : 5.9340 %
||T1||/||T2|| : 3.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944782 |
| 6 1 | 2 3 | 18 | | -0.196642 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117239 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.076493 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062524 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052184 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8944 %
Double Excitation Contribution : 6.1056 %
||T1||/||T2|| : 3.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.962453 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055298 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056152 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078124 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.080660 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058338 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070056 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.069626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193798
Printed all double excitations greater than 0.049419
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547699 14.903661
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.298836244628305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1288 %
Double Excitation Contribution : 5.8712 %
||T1||/||T2|| : 4.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.945114 |
| 6 1 | 2 3 | 18 | | -0.196599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.116398 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.075882 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062294 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051979 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.907549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4933757922 13.4254382423
2 0.7476829556 20.3454881731
3 0.9030420822 24.5730250554
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.353159931324285
@@ 6 2 -108.098852767919098
@@ 6 3 -107.943493641397268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0246 %
||T1||/||T2|| : 8.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956847 |
| 6 1 | 2 3 | 18 | | -0.255462 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041243 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022853 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027886 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.2429 % / 1.4322 %
||T1||/||T2|| : 7.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.979088 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027715 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028141 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040645 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040482 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3635 % / 1.3794 %
||T1||/||T2|| : 7.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.973177 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034335 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029063 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.031806 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034744 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036261 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026403
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= 0.903042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493371 13.425320
2 0.747675 20.345278
3 0.903037 24.572897
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.943498335321635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0246 %
||T1||/||T2|| : 8.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956847 |
| 6 1 | 2 3 | 18 | | -0.255461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041243 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022853 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027886 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.2429 % / 1.4322 %
||T1||/||T2|| : 7.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.979089 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027715 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028141 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040645 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040482 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3635 % / 1.3794 %
||T1||/||T2|| : 7.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.973177 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034335 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029063 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.031806 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034744 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036261 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026403
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= 0.747675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493432 13.426956
2 0.747691 20.345714
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.098844465564184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2476 % / 1.0165 %
||T1||/||T2|| : 8.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956931 |
| 6 1 | 2 3 | 18 | | -0.255334 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040999 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022796 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027807 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3419 %
Double Excitation Contribution (+/-): 0.2405 % / 1.4176 %
||T1||/||T2|| : 7.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.979191 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027630 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028048 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040363 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040183 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025753
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493536 13.429797
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493536 13.429799
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 -108.352999672724437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0045 %
||T1||/||T2|| : 8.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.957044 |
| 6 1 | 2 3 | 18 | | -0.255186 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040622 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022712 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027675 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.916965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5475929359 14.9007617700
2 0.7563102325 20.5802483182
3 0.9117584875 24.8102105106
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.298942787635013
@@ 7 2 -108.090225491066462
@@ 7 3 -107.934777236037036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0117 %
Double Excitation Contribution : 5.9883 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944491 |
| 7 1 | 2 3 | 18 | | -0.196692 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.077029 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117961 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052354 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062710 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.962096 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056356 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055478 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.081301 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078700 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.070253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.962468 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057286 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069449 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057503 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065988 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.085342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
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= 0.911758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547592 14.900735
2 0.756309 20.580213
3 0.911762 24.810301
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.934773927424800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0117 %
Double Excitation Contribution : 5.9883 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944491 |
| 7 1 | 2 3 | 18 | | -0.196692 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.077029 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117961 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052354 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062711 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.962096 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056356 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055479 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.081301 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078699 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.070253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2508 %
Double Excitation Contribution : 5.7492 %
||T1||/||T2|| : 4.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.962468 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057286 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069449 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057503 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065988 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.085342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194166
Printed all double excitations greater than 0.047955
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= 0.756309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547635 14.901912
2 0.756342 20.581117
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.090193570060308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0660 %
Double Excitation Contribution : 5.9340 %
||T1||/||T2|| : 3.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944782 |
| 7 1 | 2 3 | 18 | | -0.196642 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.076493 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117239 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052184 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062524 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8944 %
Double Excitation Contribution : 6.1056 %
||T1||/||T2|| : 3.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.962453 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056152 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055298 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.080660 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078124 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058338 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070056 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.069626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193798
Printed all double excitations greater than 0.049419
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547699 14.903661
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.298836244628305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1288 %
Double Excitation Contribution : 5.8712 %
||T1||/||T2|| : 4.0040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.945114 |
| 7 1 | 2 3 | 18 | | -0.196599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.075882 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.116398 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051979 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062294 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194040
Printed all double excitations greater than 0.048461
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.907549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4933757922 13.4254382423
2 0.7476829556 20.3454881731
3 0.9030420822 24.5730250554
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.353159931324285
@@ 7 2 -108.098852767919084
@@ 7 3 -107.943493641397282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0246 %
||T1||/||T2|| : 8.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956847 |
| 7 1 | 2 3 | 18 | | -0.255462 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041243 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027886 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022853 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.2429 % / 1.4322 %
||T1||/||T2|| : 7.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.979088 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028141 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027715 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040482 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040645 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3635 % / 1.3794 %
||T1||/||T2|| : 7.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.973177 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034744 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036261 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026746 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029063 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034335 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.031806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026403
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= 0.903042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493371 13.425320
2 0.747675 20.345278
3 0.903037 24.572897
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.943498335321650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0246 %
||T1||/||T2|| : 8.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956847 |
| 7 1 | 2 3 | 18 | | -0.255461 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041243 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027886 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022853 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3250 %
Double Excitation Contribution (+/-): 0.2429 % / 1.4322 %
||T1||/||T2|| : 7.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.979089 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028141 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027715 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040482 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040645 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3635 % / 1.3794 %
||T1||/||T2|| : 7.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.973177 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034744 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036261 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026746 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029063 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034335 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.031806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026403
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= 0.747675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493432 13.426956
2 0.747691 20.345714
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.098844465564170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2476 % / 1.0165 %
||T1||/||T2|| : 8.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956931 |
| 7 1 | 2 3 | 18 | | -0.255334 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040999 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027807 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022796 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3419 %
Double Excitation Contribution (+/-): 0.2405 % / 1.4176 %
||T1||/||T2|| : 7.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.979191 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028048 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027630 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040183 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040363 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025753
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493536 13.429797
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493536 13.429799
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 -108.352999672724451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.2450 % / 1.0045 %
||T1||/||T2|| : 8.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.957044 |
| 7 1 | 2 3 | 18 | | -0.255186 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040622 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027675 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022712 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.174332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6785045833 18.4630489033
2 0.6848344921 18.6352944861
3 1.1671895772 31.7608440309
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.168031140295312
@@ 8 2 -108.161701231406425
@@ 8 3 -107.679346146362619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1798 %
Double Excitation Contribution : 2.8202 %
||T1||/||T2|| : 5.8702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.673039 |
| 7 2 | 1 1 | 10 | | 0.673039 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011109 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011431 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012995 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009817 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009232 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016675 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009232 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012939 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007866 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008345 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011431 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012995 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016675 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009232 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009817 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009232 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012939 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011109 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007866 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008345 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007738 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007738 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019914 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009411 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019914 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009411 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007684 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007684 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010638 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011146 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011276 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013460 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008565 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008694 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007482 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018674 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007921 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018674 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007480 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007480 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010543 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010543 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007276 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019867 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009141 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007276 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011710 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019867 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009141 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019914 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009411 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019914 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009411 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007684 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007684 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018674 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010638 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007480 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011146 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011276 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013460 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008565 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008694 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007482 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007921 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018674 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007480 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010543 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010543 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019867 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007276 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019867 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009141 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007276 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009141 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011710 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011431 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022262 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009435 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007676 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009232 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.011011 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.023639 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012995 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012667 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009310 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007704 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011360 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008142 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030617 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019742 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013103 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012939 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011947 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016293 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009232 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014752 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.011011 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.023639 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012995 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012667 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009310 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022262 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009435 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007676 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009232 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011431 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030617 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016293 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009232 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011360 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008142 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011947 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007704 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019742 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013103 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012939 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.006717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7702 %
Double Excitation Contribution : 4.2298 %
||T1||/||T2|| : 4.7584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.672303 |
| 7 2 | 1 1 | 10 | | 0.672303 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073101 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3969 %
Double Excitation Contribution : 8.6031 %
||T1||/||T2|| : 3.2594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.652844 |
| 7 2 | 2 1 | 11 | | -0.652869 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.073048 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.065626 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.073046 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.065623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.058662
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= 1.167190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678512 18.463248
2 0.684847 18.635628
3 1.167210 31.761393
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.679325970061555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1802 %
Double Excitation Contribution : 2.8198 %
||T1||/||T2|| : 5.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.673041 |
| 7 2 | 1 1 | 10 | | 0.673041 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011110 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011430 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012995 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009817 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009232 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016675 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009232 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012939 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007866 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008345 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011430 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012995 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016675 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009232 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009817 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009232 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012939 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011110 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007866 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008345 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007738 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007738 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019913 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009411 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019913 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009411 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007685 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007685 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010634 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011141 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011275 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013459 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008565 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008694 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007482 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018674 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007920 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018674 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007480 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007480 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010543 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010543 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007276 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019867 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009142 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007276 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011710 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019867 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009142 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019913 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009411 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019913 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009411 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007685 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007685 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018674 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010634 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007480 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011141 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011275 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013459 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008565 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008694 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007482 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007920 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018674 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007480 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010543 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010543 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019867 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007276 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019867 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009142 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007276 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009142 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011710 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011430 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022255 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009435 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007676 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009232 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.011002 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.023633 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012995 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012666 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009310 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007701 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011357 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008141 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030611 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019736 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013103 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012939 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011944 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016293 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009232 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014750 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.011002 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.023633 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012995 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012666 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009310 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022255 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009435 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007676 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009232 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011430 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030611 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016293 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009232 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011357 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008141 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011944 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007701 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019736 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013103 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012939 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.006717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7702 %
Double Excitation Contribution : 4.2298 %
||T1||/||T2|| : 4.7584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.672303 |
| 7 2 | 1 1 | 10 | | 0.672303 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073101 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4040 %
Double Excitation Contribution : 8.5960 %
||T1||/||T2|| : 3.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.652870 |
| 7 2 | 2 1 | 11 | | -0.652895 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.072998 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.065593 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.072995 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.065591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058638
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= 0.684847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679074 18.478534
2 0.685714 18.659230
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= 0.685714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679073 18.478515
2 0.685713 18.659199
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.160822769581770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2269 %
Double Excitation Contribution : 2.7731 %
||T1||/||T2|| : 5.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.673215 |
| 7 2 | 1 1 | 10 | | 0.673215 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011086 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011369 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012883 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009784 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009229 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016594 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009229 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012874 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007841 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008340 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011369 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012883 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016594 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009229 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009784 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009229 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012874 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011086 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007841 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008340 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007706 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007706 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006684 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019806 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009408 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019806 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009408 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007673 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007673 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010443 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.010919 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011141 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013380 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008512 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008652 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007476 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018525 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007800 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018525 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007449 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007449 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010508 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010508 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007265 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019762 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009116 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007265 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011664 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019762 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009116 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006684 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019806 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009408 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019806 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009408 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007673 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007673 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018525 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010443 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007449 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.010919 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011141 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013380 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008512 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008652 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007476 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007800 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018525 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007449 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010508 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010508 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019762 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007265 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019762 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009116 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007265 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009116 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011664 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011369 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021670 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009430 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007637 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009229 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010689 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.022995 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012883 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012569 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009289 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007590 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011217 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008076 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029960 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019223 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013028 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012874 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011800 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016241 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009229 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006701 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014557 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010689 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.022995 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012883 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012569 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009289 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021670 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009430 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007637 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009229 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011369 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029960 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016241 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009229 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006701 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011217 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008076 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011800 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007590 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019223 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013028 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012874 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8986 %
Double Excitation Contribution : 4.1014 %
||T1||/||T2|| : 4.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.672776 |
| 7 2 | 1 1 | 10 | | 0.672776 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.070678 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.070678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040504
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679078 18.478660
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.167457439107238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2269 %
Double Excitation Contribution : 2.7731 %
||T1||/||T2|| : 5.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.673215 |
| 7 2 | 1 1 | 10 | | 0.673215 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011086 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011369 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012883 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009784 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009229 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016594 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009229 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012874 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007841 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008340 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011369 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012883 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016594 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009229 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009784 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009229 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012874 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011086 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007841 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008340 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007706 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007706 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006684 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019806 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009408 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019806 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009408 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007673 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007673 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010443 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.010919 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011141 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013380 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008512 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008652 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007476 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018525 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007800 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018525 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007449 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007449 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010508 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010508 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007265 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019762 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009116 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007265 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011664 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019762 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009116 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006684 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019806 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009408 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019806 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009408 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007673 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007673 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018525 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010443 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007449 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.010919 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011141 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013380 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008512 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008652 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007476 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007800 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018525 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007449 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010508 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010508 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019762 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007265 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019762 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009116 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007265 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009116 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011664 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011369 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021670 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009430 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007637 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009229 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010689 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.022995 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012883 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012569 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009289 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007590 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011217 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008076 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029960 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019223 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013028 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012874 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011800 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016241 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009229 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006701 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014557 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010689 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.022995 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012883 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012569 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009289 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021670 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009430 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007637 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009229 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011369 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029960 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016241 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009229 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006701 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011217 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008076 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011800 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007590 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019223 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013028 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012874 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006661
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.120458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459811609 17.5780415626
2 0.6729623218 18.3122362962
3 1.0253291312 27.9006249314
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.200554562619445
@@ 8 2 -108.173573401796631
@@ 8 3 -107.821206592331393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.1512 % / 0.5997 %
||T1||/||T2|| : 11.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.671780 |
| 6 3 | 2 1 | 19 | | -0.204795 |
| 7 2 | 1 1 | 10 | | 0.671780 |
| 7 2 | 2 1 | 11 | | -0.204795 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003677 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005112 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004271 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004693 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006283 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004125 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004271 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009092 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006283 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004775 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004693 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003677 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003965 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005112 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004125 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004004 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004004 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010106 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004739 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006008 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004298 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004243 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005192 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004482 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005788 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006619 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004266 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004360 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003693 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009189 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004123 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003824 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006849 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007773 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003590 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005631 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003625 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003627 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005399 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003615 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005538 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007747 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003982 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003540 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003589 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005413 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009585 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004453 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006008 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004298 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010106 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004739 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004243 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009189 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005192 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003824 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004482 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005788 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006619 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004266 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004360 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003693 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004123 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003625 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005399 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003627 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003540 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009585 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004453 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003589 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006849 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007773 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003590 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005631 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003615 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005538 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007747 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003982 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005413 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004310 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005893 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004438 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010654 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004636 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003743 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004714 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.005094 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004833 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007211 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011116 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006494 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003857 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006146 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003695 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004419 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005584 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004159 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015271 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009113 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006409 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006539 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005744 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003934 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006205 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004711 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007396 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005094 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004833 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007211 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.011116 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006494 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003857 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006146 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003695 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004419 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009092 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010654 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004636 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004775 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003743 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004714 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003934 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004310 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005893 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004438 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015271 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006205 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005584 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004159 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005744 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003965 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009113 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006409 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006539 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004711 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.003466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7191 %
Double Excitation Contribution (+/-): 0.1874 % / 1.0935 %
||T1||/||T2|| : 8.7789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.677663 |
| 7 2 | 1 1 | 10 | | -0.677663 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037841 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4929 %
Double Excitation Contribution (+/-): 0.9300 % / 91.5771 %
||T1||/||T2|| : 0.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.245229 |
| 8 1 | 1 3 | 7 | | -0.113830 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.626563 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.626563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.054746
Printed all double excitations greater than 0.192361
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= 1.025329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646063 17.580268
2 0.673156 18.317498
3 1.027616 27.962846
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= 1.027616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646063 17.580260
2 0.673154 18.317459
3 1.027567 27.961515
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.818968912740161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2519 %
Double Excitation Contribution (+/-): 0.1505 % / 0.5976 %
||T1||/||T2|| : 11.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.671799 |
| 6 3 | 2 1 | 19 | | -0.204756 |
| 7 2 | 1 1 | 10 | | 0.671799 |
| 7 2 | 2 1 | 11 | | -0.204756 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003673 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005110 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004263 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004689 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006275 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004125 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004263 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009046 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006275 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004770 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004689 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003673 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003963 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005110 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004125 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004001 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004001 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010093 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004739 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005998 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004298 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004241 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005173 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004470 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005776 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006611 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004263 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004352 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003692 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009174 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004114 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003821 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006813 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007754 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003574 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005625 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003622 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003623 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005394 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003608 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005531 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007739 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003978 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003534 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003588 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005410 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009573 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004450 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005998 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004298 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010093 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004739 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004241 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009174 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005173 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003821 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004470 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005776 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006611 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004263 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004352 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003692 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004114 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003622 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005394 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003623 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003534 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009573 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004450 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003588 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006813 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007754 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003574 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005625 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003608 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005531 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007739 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003978 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005410 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004304 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005886 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004432 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010603 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004633 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003738 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004713 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.005063 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004808 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007172 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011067 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006485 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003850 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006137 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003692 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004417 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005563 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004152 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015213 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009077 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006403 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006533 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005723 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003918 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006200 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004693 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007374 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005063 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004808 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007172 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.011067 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006485 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003850 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006137 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003692 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004417 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009046 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010603 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004633 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004770 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003738 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004713 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003918 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004304 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005886 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004432 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015213 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006200 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005563 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004152 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005723 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003963 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009077 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006403 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006533 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004693 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution (+/-): 0.1864 % / 1.0856 %
||T1||/||T2|| : 8.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.677698 |
| 7 2 | 1 1 | 10 | | -0.677698 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037552 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6584 %
Double Excitation Contribution (+/-): 0.9261 % / 91.4155 %
||T1||/||T2|| : 0.2880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.248414 |
| 8 1 | 1 3 | 7 | | -0.114038 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.625754 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.625754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.055348
Printed all double excitations greater than 0.192189
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= 0.673154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646353 17.588155
2 0.673791 18.334774
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= 0.673791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646353 17.588152
2 0.673790 18.334765
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.172745497446655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2618 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5902 %
||T1||/||T2|| : 11.5962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.671825 |
| 6 3 | 2 1 | 19 | | -0.204764 |
| 7 2 | 1 1 | 10 | | 0.671825 |
| 7 2 | 2 1 | 11 | | -0.204764 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003661 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005101 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004682 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006254 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004124 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004245 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008878 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006254 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004760 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004682 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003661 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003954 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005101 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003990 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003990 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010051 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004737 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005972 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004296 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004231 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005114 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004397 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005730 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006582 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004247 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003690 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009116 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004065 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003805 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006664 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007656 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003534 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005586 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003618 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003616 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005381 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003585 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005507 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007701 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003964 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003516 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003583 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009531 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004437 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005972 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004296 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010051 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004737 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004231 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009116 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005114 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003805 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004397 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005730 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006582 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004247 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003690 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004065 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003618 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005381 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003616 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003516 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009531 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004437 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003583 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006664 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007656 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003534 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005586 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003585 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005507 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007701 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003964 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004288 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005863 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004424 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010415 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004626 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003729 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004711 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004943 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004719 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006998 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010857 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006440 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003827 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006106 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003689 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004412 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005519 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004133 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014993 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008914 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006380 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006506 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005682 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003881 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006187 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004640 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007309 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004943 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004719 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006998 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010857 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006440 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003827 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006106 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003689 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004412 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008878 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010415 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004626 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004760 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003729 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004711 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003881 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004288 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005863 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004424 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014993 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006187 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005519 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004133 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005682 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003954 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008914 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006380 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006506 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004640 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.003437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.1833 % / 1.0609 %
||T1||/||T2|| : 8.9094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.677807 |
| 7 2 | 1 1 | 10 | | -0.677807 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036661 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646358 17.588291
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.200177918688709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2618 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5902 %
||T1||/||T2|| : 11.5962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.671825 |
| 6 3 | 2 1 | 19 | | -0.204764 |
| 7 2 | 1 1 | 10 | | 0.671825 |
| 7 2 | 2 1 | 11 | | -0.204764 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003661 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005101 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004682 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006254 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004124 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004245 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008878 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006254 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004760 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004682 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003661 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003954 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005101 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003990 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003990 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010051 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004737 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005972 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004296 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004231 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005114 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004397 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005730 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006582 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004247 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003690 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009116 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004065 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003805 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006664 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007656 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003534 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005586 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003618 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003616 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005381 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003585 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005507 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007701 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003964 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003516 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003583 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009531 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004437 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005972 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004296 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010051 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004737 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004231 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009116 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005114 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003805 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004397 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005730 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006582 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004247 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003690 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004065 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003618 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005381 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003616 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003516 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009531 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004437 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003583 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006664 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007656 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003534 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005586 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003585 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005507 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007701 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003964 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004288 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005863 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004424 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010415 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004626 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003729 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004711 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004943 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004719 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006998 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010857 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006440 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003827 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006106 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003689 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004412 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005519 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004133 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014993 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008914 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006380 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006506 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005682 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003881 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006187 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004640 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007309 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004943 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004719 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006998 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010857 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006440 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003827 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006106 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003689 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004412 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008878 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010415 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004626 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004760 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003729 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004711 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003881 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004288 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005863 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004424 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014993 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006187 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005519 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004133 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005682 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003954 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008914 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006380 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006506 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004640 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.003437
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4699746203
Total MP2 energy: -108.8238539061
Total CC2 energy: -108.8256309725
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7276782 | 19.80113 | 159706.893 | 95.90 |
| ^1Ag | 2 | 0.7702410 | 20.95932 | 169048.363 | 96.99 |
| ^1Ag | 3 | 0.8166248 | 22.22149 | 179228.420 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6573047 | 17.88617 | 144261.704 | 99.25 |
| ^3Ag | 2 | 0.7217322 | 19.63933 | 158401.917 | 98.88 |
| ^3Ag | 3 | 0.8091246 | 22.01740 | 177582.319 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6122460 | 16.66006 | 134372.470 | 96.24 |
| ^1B3u | 2 | 0.7410203 | 20.16419 | 162635.166 | 96.27 |
| ^1B3u | 3 | 0.8686150 | 23.63622 | 190638.945 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5156041 | 14.03030 | 113162.028 | 99.15 |
| ^3B3u | 2 | 0.7228749 | 19.67043 | 158652.691 | 98.90 |
| ^3B3u | 3 | 0.8548188 | 23.26080 | 187611.035 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6122460 | 16.66006 | 134372.470 | 96.24 |
| ^1B2u | 2 | 0.7410203 | 20.16419 | 162635.166 | 96.27 |
| ^1B2u | 3 | 0.8686150 | 23.63622 | 190638.945 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5156041 | 14.03030 | 113162.028 | 99.15 |
| ^3B2u | 2 | 0.7228749 | 19.67043 | 158652.691 | 98.90 |
| ^3B2u | 3 | 0.8548188 | 23.26080 | 187611.035 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9007540 | 24.51076 | 197692.654 | 97.31 |
| ^1B1g | 2 | 0.9046529 | 24.61686 | 198548.363 | 97.42 |
| ^1B1g | 3 | 1.2301582 | 33.47431 | 269988.512 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8865254 | 24.12358 | 194569.832 | 99.23 |
| ^3B1g | 2 | 0.9059539 | 24.65226 | 198833.893 | 99.15 |
| ^3B1g | 3 | 1.2134374 | 33.01931 | 266318.727 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6963396 | 18.94836 | 152828.880 | 97.78 |
| ^1B1u | 2 | 0.7128838 | 19.39856 | 156459.916 | 96.73 |
| ^1B1u | 3 | 0.7371029 | 20.05759 | 161775.386 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6118150 | 16.64833 | 134277.873 | 99.50 |
| ^3B1u | 2 | 0.6522404 | 17.74836 | 143150.213 | 99.46 |
| ^3B1u | 3 | 0.6718020 | 18.28066 | 147443.496 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5514982 | 15.00703 | 121039.862 | 96.42 |
| ^1B2g | 2 | 0.7593742 | 20.66362 | 166663.362 | 96.38 |
| ^1B2g | 3 | 0.9213915 | 25.07234 | 202222.057 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4962582 | 13.50387 | 108916.092 | 99.13 |
| ^3B2g | 2 | 0.7513243 | 20.44458 | 164896.630 | 98.95 |
| ^3B2g | 3 | 0.9116865 | 24.80825 | 200092.058 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5514982 | 15.00703 | 121039.862 | 96.42 |
| ^1B3g | 2 | 0.7593742 | 20.66362 | 166663.362 | 96.38 |
| ^1B3g | 3 | 0.9213915 | 25.07234 | 202222.057 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4962582 | 13.50387 | 108916.092 | 99.13 |
| ^3B3g | 2 | 0.7513243 | 20.44458 | 164896.630 | 98.95 |
| ^3B3g | 3 | 0.9116865 | 24.80825 | 200092.058 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6857631 | 18.66056 | 150507.609 | 98.08 |
| ^1Au | 2 | 0.6963396 | 18.94836 | 152828.873 | 97.78 |
| ^1Au | 3 | 1.1838553 | 32.21434 | 259826.199 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6522394 | 17.74834 | 143150.010 | 99.46 |
| ^3Au | 2 | 0.6856603 | 18.65777 | 150485.043 | 99.30 |
| ^3Au | 3 | 1.1631009 | 31.64959 | 255271.141 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.0979528213
2 ^1Ag -108.0553899491
3 ^1Ag -108.0090061954
1 ^3Ag -108.1683262782
2 ^3Ag -108.1038987271
3 ^3Ag -108.0165063837
1 ^1B3u -108.2133849469
2 ^1B3u -108.0846106269
3 ^1B3u -107.9570160196
1 ^3B3u -108.3100268302
2 ^3B3u -108.1027561151
3 ^3B3u -107.9708121932
1 ^1B2u -108.2133849469
2 ^1B2u -108.0846106269
3 ^1B2u -107.9570160196
1 ^3B2u -108.3100268302
2 ^3B2u -108.1027561151
3 ^3B2u -107.9708121932
1 ^1B1g -107.9248769555
2 ^1B1g -107.9209780598
3 ^1B1g -107.5954727839
1 ^3B1g -107.9391055799
2 ^3B1g -107.9196770866
3 ^3B1g -107.6121935564
1 ^1B1u -108.1292913507
2 ^1B1u -108.1127471343
3 ^1B1u -108.0885280719
1 ^3B1u -108.2138159604
2 ^3B1u -108.1733906045
3 ^3B1u -108.1538289699
1 ^1B2g -108.2741327783
2 ^1B2g -108.0662568149
3 ^1B2g -107.9042394764
1 ^3B2g -108.3293727373
2 ^3B2g -108.0743066363
3 ^3B2g -107.9139444677
1 ^1B3g -108.2741327783
2 ^1B3g -108.0662568149
3 ^1B3g -107.9042394764
1 ^3B3g -108.3293727373
2 ^3B3g -108.0743066363
3 ^3B3g -107.9139444677
1 ^1Au -108.1398678433
2 ^1Au -108.1292913829
3 ^1Au -107.6417756901
1 ^3Au -108.1733915280
2 ^3Au -108.1399706615
3 ^3Au -107.6625300652
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.8256309725
Total CCSD energy: -108.8355857710
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7279204 | 19.80772 | 159760.054 | 95.03 |
| ^1Ag | 2 | 0.7654292 | 20.82839 | 167992.285 | 95.66 |
| ^1Ag | 3 | 0.8215351 | 22.35511 | 180306.108 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6552668 | 17.83072 | 143814.432 | 99.07 |
| ^3Ag | 2 | 0.7207994 | 19.61395 | 158197.174 | 98.69 |
| ^3Ag | 3 | 0.8161721 | 22.20917 | 179129.065 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6072770 | 16.52485 | 133281.897 | 94.41 |
| ^1B3u | 2 | 0.7384672 | 20.09471 | 162074.817 | 95.20 |
| ^1B3u | 3 | 0.8633540 | 23.49306 | 189484.296 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5131260 | 13.96287 | 112618.148 | 98.92 |
| ^3B3u | 2 | 0.7200778 | 19.59431 | 158038.808 | 98.67 |
| ^3B3u | 3 | 0.8488003 | 23.09703 | 186290.132 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6072770 | 16.52485 | 133281.897 | 94.41 |
| ^1B2u | 2 | 0.7384672 | 20.09471 | 162074.817 | 95.20 |
| ^1B2u | 3 | 0.8633540 | 23.49306 | 189484.296 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5131260 | 13.96287 | 112618.148 | 98.92 |
| ^3B2u | 2 | 0.7200778 | 19.59431 | 158038.808 | 98.67 |
| ^3B2u | 3 | 0.8488003 | 23.09703 | 186290.132 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8930495 | 24.30111 | 196001.699 | 96.24 |
| ^1B1g | 2 | 0.8962200 | 24.38739 | 196697.563 | 96.24 |
| ^1B1g | 3 | 1.1223998 | 30.54205 | 246338.280 | 8.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8790168 | 23.91926 | 192921.880 | 98.95 |
| ^3B1g | 2 | 0.8976153 | 24.42535 | 197003.782 | 98.84 |
| ^3B1g | 3 | 1.1068417 | 30.11870 | 242923.675 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6889925 | 18.74844 | 151216.366 | 96.57 |
| ^1B1u | 2 | 0.7085142 | 19.27965 | 155500.890 | 95.39 |
| ^1B1u | 3 | 0.7381769 | 20.08681 | 162011.096 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6056510 | 16.48060 | 132925.018 | 99.40 |
| ^3B1u | 2 | 0.6474378 | 17.61768 | 142096.173 | 99.35 |
| ^3B1u | 3 | 0.6688817 | 18.20120 | 146802.560 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5487545 | 14.93237 | 120437.692 | 95.15 |
| ^1B2g | 2 | 0.7567845 | 20.59315 | 166094.991 | 95.08 |
| ^1B2g | 3 | 0.9169648 | 24.95188 | 201250.515 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4944360 | 13.45429 | 108516.152 | 98.95 |
| ^3B2g | 2 | 0.7477286 | 20.34673 | 164107.454 | 98.66 |
| ^3B2g | 3 | 0.9075485 | 24.69565 | 199183.871 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5487545 | 14.93237 | 120437.692 | 95.15 |
| ^1B3g | 2 | 0.7567845 | 20.59315 | 166094.991 | 95.08 |
| ^1B3g | 3 | 0.9169648 | 24.95188 | 201250.515 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4944360 | 13.45429 | 108516.152 | 98.95 |
| ^3B3g | 2 | 0.7477286 | 20.34673 | 164107.454 | 98.66 |
| ^3B3g | 3 | 0.9075485 | 24.69565 | 199183.871 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6813257 | 18.53982 | 149533.715 | 97.54 |
| ^1Au | 2 | 0.6889925 | 18.74844 | 151216.366 | 96.57 |
| ^1Au | 3 | 1.1743318 | 31.95519 | 257736.038 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6474378 | 17.61768 | 142096.178 | 99.35 |
| ^3Au | 2 | 0.6772739 | 18.42956 | 148644.437 | 98.97 |
| ^3Au | 3 | 1.1204576 | 30.48920 | 245912.020 | 24.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1076654002
2 ^1Ag -108.0701565952
3 ^1Ag -108.0140506882
1 ^3Ag -108.1803189989
2 ^3Ag -108.1147864027
3 ^3Ag -108.0194136886
1 ^1B3u -108.2283087578
2 ^1B3u -108.0971185603
3 ^1B3u -107.9722317839
1 ^3B3u -108.3224597284
2 ^3B3u -108.1155079726
3 ^3B3u -107.9867854688
1 ^1B2u -108.2283087578
2 ^1B2u -108.0971185603
3 ^1B2u -107.9722317839
1 ^3B2u -108.3224597284
2 ^3B2u -108.1155079726
3 ^3B2u -107.9867854688
1 ^1B1g -107.9425363130
2 ^1B1g -107.9393657214
3 ^1B1g -107.7131859693
1 ^3B1g -107.9565690006
2 ^3B1g -107.9379704844
3 ^3B1g -107.7287440570
1 ^1B1u -108.1465933041
2 ^1B1u -108.1270715778
3 ^1B1u -108.0974088967
1 ^3B1u -108.2299348186
2 ^3B1u -108.1881479643
3 ^3B1u -108.1667040841
1 ^1B2g -108.2868312639
2 ^1B2g -108.0788013008
3 ^1B2g -107.9186209480
1 ^3B2g -108.3411497973
2 ^3B2g -108.0878571840
3 ^3B2g -107.9280372673
1 ^1B3g -108.2868312639
2 ^1B3g -108.0788013008
3 ^1B3g -107.9186209480
1 ^3B3g -108.3411497973
2 ^3B3g -108.0878571840
3 ^3B3g -107.9280372673
1 ^1Au -108.1542600256
2 ^1Au -108.1465933040
3 ^1Au -107.6612539623
1 ^3Au -108.1881479383
2 ^3Au -108.1583118753
3 ^3Au -107.7151281560
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.8355857710
Total CC3 energy: -108.8465357236
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7255257 | 19.74256 | 159234.483 | 93.69 |
| ^1Ag | 2 | 0.7637228 | 20.78195 | 167617.773 | 94.83 |
| ^1Ag | 3 | 0.8190864 | 22.28847 | 179768.673 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6538121 | 17.79113 | 143495.178 | 98.86 |
| ^3Ag | 2 | 0.7199541 | 19.59095 | 158011.665 | 98.37 |
| ^3Ag | 3 | 0.8139212 | 22.14792 | 178635.045 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6060929 | 16.49263 | 133022.017 | 93.08 |
| ^1B3u | 2 | 0.7369044 | 20.05219 | 161731.823 | 94.01 |
| ^1B3u | 3 | 0.8587466 | 23.36768 | 188473.101 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5132247 | 13.96556 | 112639.805 | 98.71 |
| ^3B3u | 2 | 0.7192118 | 19.57075 | 157848.738 | 98.35 |
| ^3B3u | 3 | 0.8449689 | 22.99277 | 185449.242 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6060929 | 16.49263 | 133022.017 | 93.08 |
| ^1B2u | 2 | 0.7369044 | 20.05219 | 161731.823 | 94.01 |
| ^1B2u | 3 | 0.8587466 | 23.36768 | 188473.101 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5132247 | 13.96556 | 112639.805 | 98.71 |
| ^3B2u | 2 | 0.7192118 | 19.57075 | 157848.738 | 98.35 |
| ^3B2u | 3 | 0.8449689 | 22.99277 | 185449.242 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8890179 | 24.19141 | 195116.871 | 95.41 |
| ^1B1g | 2 | 0.8922106 | 24.27828 | 195817.587 | 95.35 |
| ^1B1g | 3 | 1.0276024 | 27.96248 | 225532.663 | 2.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8755085 | 23.82380 | 192151.912 | 98.69 |
| ^3B1g | 2 | 0.8937027 | 24.31889 | 196145.078 | 98.55 |
| ^3B1g | 3 | 1.0069305 | 27.39997 | 220995.692 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6857143 | 18.65923 | 150496.889 | 95.90 |
| ^1B1u | 2 | 0.7066658 | 19.22935 | 155095.208 | 94.49 |
| ^1B1u | 3 | 0.7358095 | 20.02240 | 161491.517 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6053419 | 16.47219 | 132857.187 | 99.31 |
| ^3B1u | 2 | 0.6463607 | 17.58837 | 141859.781 | 99.26 |
| ^3B1u | 3 | 0.6675009 | 18.16362 | 146499.522 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5476995 | 14.90366 | 120206.140 | 94.13 |
| ^1B2g | 2 | 0.7563422 | 20.58112 | 165997.914 | 93.89 |
| ^1B2g | 3 | 0.9117618 | 24.81030 | 200108.582 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4935361 | 13.42980 | 108318.642 | 98.75 |
| ^3B2g | 2 | 0.7476913 | 20.34571 | 164099.262 | 98.34 |
| ^3B2g | 3 | 0.9030374 | 24.57290 | 198193.796 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5476995 | 14.90366 | 120206.140 | 94.13 |
| ^1B3g | 2 | 0.7563422 | 20.58112 | 165997.914 | 93.89 |
| ^1B3g | 3 | 0.9117618 | 24.81030 | 200108.582 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4935361 | 13.42980 | 108318.642 | 98.75 |
| ^3B3g | 2 | 0.7476913 | 20.34571 | 164099.262 | 98.34 |
| ^3B3g | 3 | 0.9030374 | 24.57290 | 198193.796 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6790783 | 18.47866 | 149040.455 | 97.23 |
| ^1Au | 2 | 0.6857130 | 18.65920 | 150496.596 | 95.90 |
| ^1Au | 3 | 1.1672098 | 31.76139 | 256172.928 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6463578 | 17.58829 | 141859.140 | 99.26 |
| ^3Au | 2 | 0.6737902 | 18.33476 | 147879.860 | 98.76 |
| ^3Au | 3 | 1.0275668 | 27.96152 | 225524.845 | 7.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1210100286
2 ^1Ag -108.0828129482
3 ^1Ag -108.0274493734
1 ^3Ag -108.1927235785
2 ^3Ag -108.1265815989
3 ^3Ag -108.0326145642
1 ^1B3u -108.2404428142
2 ^1B3u -108.1096313081
3 ^1B3u -107.9877890814
1 ^3B3u -108.3333110047
2 ^3B3u -108.1273239460
3 ^3B3u -108.0015667956
1 ^1B2u -108.2404428142
2 ^1B2u -108.1096313081
3 ^1B2u -107.9877890814
1 ^3B2u -108.3333110047
2 ^3B2u -108.1273239460
3 ^3B2u -108.0015667956
1 ^1B1g -107.9575178388
2 ^1B1g -107.9543251407
3 ^1B1g -107.8189332893
1 ^3B1g -107.9710271863
2 ^3B1g -107.9528329810
3 ^3B1g -107.8396052524
1 ^1B1u -108.1608214382
2 ^1B1u -108.1398699537
3 ^1B1u -108.1107262231
1 ^3B1u -108.2411938322
2 ^3B1u -108.2001749981
3 ^3B1u -108.1790347787
1 ^1B2g -108.2988362446
2 ^1B2g -108.0901935701
3 ^1B2g -107.9347739274
1 ^3B2g -108.3529996727
2 ^3B2g -108.0988444656
3 ^3B2g -107.9434983353
1 ^1B3g -108.2988362446
2 ^1B3g -108.0901935701
3 ^1B3g -107.9347739274
1 ^3B3g -108.3529996727
2 ^3B3g -108.0988444656
3 ^3B3g -107.9434983353
1 ^1Au -108.1674574391
2 ^1Au -108.1608227696
3 ^1Au -107.6793259701
1 ^3Au -108.2001779187
2 ^3Au -108.1727454974
3 ^3Au -107.8189689127
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6655.778 2025.621
Date and time (Linux) : Wed Oct 9 09:06:11 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 50 minutes 56 seconds
Total wall time used in DALTON: 33 minutes 46 seconds
Date and time (Linux) : Wed Oct 9 09:06:11 2019
Host name : nazare020.cluster
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