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BSE-PES/Data/diatomics/F2/TZ/f2_f2-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.00000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.11 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
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare070.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 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 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 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993176
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988909
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994831
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992817
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993270
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993221
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993225
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993225
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.621998727076 7.01D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859
1.93417417 2.84194484 3.32623054 4.32417766 6.66900430
7.00504200 8.70375024 9.20214037 10.83866582 13.80736564
22.28723368
2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
7.15461022 8.80938329 9.14140873
3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
7.15461022 8.80938329 9.14140873
4 B1g 1.93417417 6.66900430 8.70375024
5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187
2.48765110 3.05583549 3.58988025 6.74942554 8.13172771
8.25124425 8.98555508 10.67908457 13.52735886 17.04738213
22.25917987
6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
8.91707376 9.21676884 10.22655364
7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
8.91707376 9.21676884 10.22655364
8 Au 2.48765110 8.13172771 8.98555508
E(LUMO) : 0.48370656 au (symmetry 5)
- E(HOMO) : -0.55293039 au (symmetry 6)
------------------------------------------
gap : 1.03663695 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.621998727076
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.121998727076
@ Final gradient norm: 0.000000701186
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare070.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 F :s 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936
2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899
3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619
4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817
5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612
6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895
7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599
8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713
9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713
10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483
11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616
12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616
13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081
14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716
15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716
16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684
Orbital 8 9 10 11 12 13
1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858
2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784
3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554
4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119
5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772
6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515
7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432
8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638
9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638
10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581
11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076
12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076
13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118
14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107
15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107
16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726
Orbital 8
1 F :px 0.0476
2 F :px 0.2997
3 F :px -0.0529
4 F :dxz 0.7970
5 F :dxz -0.3615
6 F :fxxx -0.1037
7 F :fxyy -0.1037
8 F :fxzz 0.0566
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726
Orbital 8
1 F :py 0.0476
2 F :py 0.2997
3 F :py -0.0529
4 F :dyz 0.7970
5 F :dyz -0.3615
6 F :fxxy -0.1037
7 F :fyyy -0.1037
8 F :fyzz 0.0566
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0069 -0.0007 0.8140
2 F :dxy 0.6517 0.0871 -0.3686
3 F :fxyz -0.0186 0.6645 -0.0201
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274
2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726
3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634
4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972
5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754
6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919
7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102
8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383
9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383
10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064
11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486
12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486
13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093
14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241
15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241
16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911
Orbital 8 9 10 11 12
1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000
2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000
3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000
4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000
5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000
6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000
7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000
8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944
9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944
10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000
11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475
12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475
13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000
14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407
15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407
16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
Orbital 8
1 F :px -0.7449
2 F :px 2.2114
3 F :px 0.2233
4 F :dxz 0.2912
5 F :dxz -0.9890
6 F :fxxx -0.3399
7 F :fxyy -0.3399
8 F :fxzz 0.4273
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
Orbital 8
1 F :py -0.7449
2 F :py 2.2114
3 F :py 0.2233
4 F :dyz 0.2912
5 F :dyz -0.9890
6 F :fxxy -0.3399
7 F :fyyy -0.3399
8 F :fyzz 0.4273
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0028 -0.2590 -0.7888
2 F :dxy 0.7816 0.0331 0.4951
3 F :fxyz 0.0081 0.7207 -0.2813
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.1435299565679600
Iter. 1: Coupled cluster CC2 energy : -199.1435043023138007
Iter. 2: Coupled cluster CC2 energy : -199.1462825441075779
Iter. 3: Coupled cluster CC2 energy : -199.1464840719201561
Iter. 4: Coupled cluster CC2 energy : -199.1464466497776300
Iter. 5: Coupled cluster CC2 energy : -199.1464480057237836
Iter. 6: Coupled cluster CC2 energy : -199.1464497442918002
Iter. 7: Coupled cluster CC2 energy : -199.1464496798713242
Iter. 8: Coupled cluster CC2 energy : -199.1464496706864509
CC2 energy converged to within 0.10D-07 is -199.146449670686
Final 2-norm of the CC vector function: 1.22811722D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total MP2 energy: -199.1435299566
Total CC2 energy: -199.1464496707
+--------------------------------------------+
! 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: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0563139143 28.7437637686
2 1.1252437432 30.6194398248
3 1.1682558534 31.7898588813
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.090135756378004
@@ 1 2 -198.021205927532520
@@ 1 3 -197.978193817325405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3441 %
Double Excitation Contribution : 2.6559 %
||T1||/||T2|| : 6.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.689403 |
| 7 7 | 1 1 | 89 | | 0.689403 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.033867 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.033867 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.036031 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.036031 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.035304 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.035304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3502 %
Double Excitation Contribution : 3.6498 %
||T1||/||T2|| : 5.1380
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 | | -0.381108 |
| 6 6 | 1 1 | 82 | | 0.602378 |
| 7 7 | 1 1 | 89 | | 0.602378 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053357 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.039316 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.039316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.038209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution : 3.2062 %
||T1||/||T2|| : 5.4945
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 | | 0.866407 |
| 2 2 | 1 1 | 40 | | -0.204771 |
| 3 3 | 1 1 | 47 | | -0.204771 |
| 6 6 | 1 1 | 82 | | 0.218395 |
| 7 7 | 1 1 | 89 | | 0.218395 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041828 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041828 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.039932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9803677552 26.6771636549
2 1.0277937671 27.9676910847
3 1.1216013478 30.5203252048
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.166081915446171
@@ 1 2 -198.118655903603553
@@ 1 3 -198.024848322907644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3269 %
Double Excitation Contribution (+/-): 0.3113 % / 0.3617 %
||T1||/||T2|| : 12.1481
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 | | 0.214190 |
| 2 2 | 1 1 | 40 | | 0.224638 |
| 3 3 | 1 1 | 47 | | 0.224638 |
| 6 6 | 1 1 | 82 | | 0.635003 |
| 7 7 | 1 1 | 89 | | 0.635003 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1075 %
Double Excitation Contribution (+/-): 0.2804 % / 0.6120 %
||T1||/||T2|| : 10.5380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.682198 |
| 7 7 | 1 1 | 89 | | -0.682198 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.028296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.3355 % / 0.6694 %
||T1||/||T2|| : 9.9255
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 | | 0.945050 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.023161 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021051 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021051 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
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 0.5023768987 13.6703708079
2 0.8856737079 24.1004075490
3 1.1318214007 30.7984269902
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.644072772016187
@@ 2 2 -198.260775962835879
@@ 2 3 -198.014628270036098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4846 %
Double Excitation Contribution : 2.5154 %
||T1||/||T2|| : 6.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.931118 |
| 5 6 | 2 1 | 53 | | -0.315111 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.034915 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048549 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4625 %
Double Excitation Contribution : 3.5375 %
||T1||/||T2|| : 5.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.300421 |
| 5 6 | 2 1 | 53 | | 0.925770 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053051 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046654 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038928 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4869 %
Double Excitation Contribution : 4.5131 %
||T1||/||T2|| : 4.5998
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 | | 0.969011 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.046536 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052368 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058320 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.048580 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.060379 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.074538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042488
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
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 0.4421195382 12.0306846216
2 0.8614140936 23.4402698652
3 1.0994969460 29.9188338341
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.704330132451418
@@ 2 2 -198.285035577073870
@@ 2 3 -198.046952724730744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1834 %
Double Excitation Contribution (+/-): 0.2481 % / 0.5685 %
||T1||/||T2|| : 11.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.923105 |
| 5 6 | 2 1 | 53 | | -0.358952 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023624 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.019446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.3768 % / 0.8030 %
||T1||/||T2|| : 9.1522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.341970 |
| 5 6 | 2 1 | 53 | | 0.915303 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022939 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023238 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4585 %
Double Excitation Contribution (+/-): 0.5256 % / 1.0159 %
||T1||/||T2|| : 7.9920
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 | | 0.960417 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033969 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.026730 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.027801 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.029494 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024831
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
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 0.5023768987 13.6703708079
2 0.8856737079 24.1004075490
3 1.1318214007 30.7984269902
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.644072772016187
@@ 3 2 -198.260775962835879
@@ 3 3 -198.014628270036127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4846 %
Double Excitation Contribution : 2.5154 %
||T1||/||T2|| : 6.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.931118 |
| 5 7 | 2 1 | 56 | | -0.315111 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.033833 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.034915 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4625 %
Double Excitation Contribution : 3.5375 %
||T1||/||T2|| : 5.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.300421 |
| 5 7 | 2 1 | 56 | | 0.925770 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038928 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046654 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053051 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4869 %
Double Excitation Contribution : 4.5131 %
||T1||/||T2|| : 4.5998
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 | | 0.969011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052368 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.046536 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.060379 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.074538 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.048580 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042488
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
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 0.4421195382 12.0306846216
2 0.8614140936 23.4402698652
3 1.0994969460 29.9188338341
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.704330132451418
@@ 3 2 -198.285035577073870
@@ 3 3 -198.046952724730744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1834 %
Double Excitation Contribution (+/-): 0.2481 % / 0.5685 %
||T1||/||T2|| : 11.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.923105 |
| 5 7 | 2 1 | 56 | | -0.358952 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.019446 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.3768 % / 0.8030 %
||T1||/||T2|| : 9.1522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.341970 |
| 5 7 | 2 1 | 56 | | 0.915303 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023238 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022939 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4585 %
Double Excitation Contribution (+/-): 0.5256 % / 1.0159 %
||T1||/||T2|| : 7.9920
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 | | 0.960417 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033969 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.026730 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.029494 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036715 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024831
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0526958637 28.6453116021
2 1.0563141294 28.7437696208
3 1.2441578911 33.8552583937
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.093753807034744
@@ 4 2 -198.090135541311099
@@ 4 3 -197.902291779546232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2057 %
Double Excitation Contribution : 2.7943 %
||T1||/||T2|| : 5.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.686339 |
| 7 6 | 1 1 | 30 | | -0.686336 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.034742 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.034741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9957 %
Double Excitation Contribution : 3.0043 %
||T1||/||T2|| : 5.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.688168 |
| 7 6 | 1 1 | 30 | | 0.688167 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037639 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037639 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.035243 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.035243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.034666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4791 %
Double Excitation Contribution : 4.5209 %
||T1||/||T2|| : 4.5956
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 | | 0.684640 |
| 3 2 | 1 1 | 10 | | 0.684654 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.044433 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.054456 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.044435 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.054456 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.045412 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.045412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042525
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0277935303 27.9676846426
2 1.0537255706 28.6733313527
3 1.2319559837 33.5232276010
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.118656140346161
@@ 4 2 -198.092724100114395
@@ 4 3 -197.914493687032376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1075 %
Double Excitation Contribution (+/-): 0.2804 % / 0.6120 %
||T1||/||T2|| : 10.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.682198 |
| 7 6 | 1 1 | 30 | | 0.682196 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005428 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004488 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005099 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006816 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004874 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005428 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006816 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004874 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005099 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004802 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004364 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005413 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004488 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005413 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004802 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004364 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004220 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006833 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004405 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006465 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006465 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006833 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004405 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008054 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011656 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012160 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005042 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013327 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.003782 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005090 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005285 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.007844 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007562 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009316 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004668 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011655 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012160 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005042 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008089 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003958 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013468 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008055 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005285 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007844 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007562 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009316 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | 0.003843 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004513 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013468 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014969 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004668 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008089 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003958 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | 0.003843 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004513 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013327 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014969 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.003782 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005090 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008131 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012117 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008329 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004765 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009940 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006973 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005748 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008665 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004701 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004016 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006510 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004232 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007281 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.005748 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008665 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004701 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004016 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012151 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011616 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015481 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016548 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003868 |
| 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | 0.003878 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009940 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006974 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012151 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011617 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015481 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016548 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007281 |
| 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | 0.003878 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006510 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004232 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012117 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008329 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003868 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008131 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004765 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005638 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.003779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9626 %
Double Excitation Contribution (+/-): 0.3197 % / 0.7177 %
||T1||/||T2|| : 9.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692822 |
| 7 6 | 1 1 | 30 | | -0.692822 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005562 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.006007 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.005568 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005035 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007203 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005035 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005562 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007203 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005035 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005035 |
| 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004499 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004954 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004474 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004474 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.006007 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005568 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004474 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004954 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004474 |
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.006038 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005569 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005569 |
| 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | -0.004259 |
| 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | -0.004415 |
| 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | -0.004259 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007367 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004809 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.008256 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.008256 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007367 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004809 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008590 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012622 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012716 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005245 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.014638 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004152 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005683 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005451 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008086 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007791 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009595 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004788 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012622 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012716 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005245 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008318 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004075 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014333 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008590 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005451 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008086 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007791 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009595 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004629 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014333 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018009 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004788 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008317 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004075 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004629 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014638 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018009 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004152 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005683 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010212 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.013166 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.008876 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.005003 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.010735 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007285 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.006105 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.009148 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004986 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004214 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006869 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004087 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007657 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.006105 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.009148 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.004986 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004214 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.013072 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.012576 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016488 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017561 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.010735 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007285 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.013072 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.012576 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016488 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.017561 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007657 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006869 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004087 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.013166 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008876 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010213 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.005003 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007245 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004866 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.007245 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.004866 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004386 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2769 %
Double Excitation Contribution (+/-): 0.5956 % / 1.1275 %
||T1||/||T2|| : 7.5521
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 | | 0.682659 |
| 3 2 | 1 1 | 10 | | 0.682542 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027872 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026253
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8797997300 23.9405684814
2 0.8827277411 24.0202437168
3 0.9911321734 26.9700783746
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.266649940667747
@@ 5 2 -198.263721929552133
@@ 5 3 -198.155317497236751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9793 %
Double Excitation Contribution : 3.0207 %
||T1||/||T2|| : 5.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.511382 |
| 3 7 | 1 1 | 90 | | 0.511382 |
| 5 1 | 1 3 | 29 | | 0.627918 |
| 5 1 | 2 3 | 30 | | -0.203025 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040331 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040331 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.044768 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.042087 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0427 %
Double Excitation Contribution : 2.9573 %
||T1||/||T2|| : 5.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694752 |
| 3 7 | 1 1 | 90 | | 0.694752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | 0.036620 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036620 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.056815 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.056815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution : 3.3834 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.449580 |
| 3 7 | 1 1 | 90 | | -0.449580 |
| 5 1 | 1 3 | 29 | | 0.725585 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057045 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040218 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036788
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7967762180 21.6813837987
2 0.8281528117 22.5351843442
3 0.8613041129 23.4372771374
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.349673452638854
@@ 5 2 -198.318296858969575
@@ 5 3 -198.285145557797620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3564 %
Double Excitation Contribution (+/-): 0.1954 % / 0.4483 %
||T1||/||T2|| : 12.4247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.905745 |
| 5 1 | 2 3 | 30 | | -0.390785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003351 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.004193 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007292 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.005127 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004009 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005905 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005905 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.003489 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.006584 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006210 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004176 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004176 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013593 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.014608 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004444 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.005092 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006421 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005828 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004240 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010091 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010091 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014268 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007044 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004935 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004935 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.005167 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003364 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003364 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005351 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003457 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009604 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006627 |
| 7 1 3 1 | 7 2 1 2 | 56 15 | (+) 1400 | -0.003361 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.005716 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.004859 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008231 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009807 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004131 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004859 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005218 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003442 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003314 |
| 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003670 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004000 |
| 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003670 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004000 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.005716 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.004859 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003716 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008231 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009807 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004131 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004859 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005218 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003442 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003314 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003741 |
| 2 1 6 1 | 4 2 1 3 | 86 28 | (+) 2678 | -0.003440 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003779 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.007085 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004655 |
| 3 1 7 1 | 5 4 1 3 | 94 30 | (-) 2878 | -0.003421 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.006284 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.006284 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009961 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003335 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004210 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003790 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.003541 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009811 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012954 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.004829 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004210 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003790 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.003541 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009811 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012954 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.004829 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.003921 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | -0.003596 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003581 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005568 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004210 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005759 |
| 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | 0.003800 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.005414 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007131 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008442 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004568 |
| 2 6 5 5 | 7 4 2 2 | 52 48 | (+) 12368 | 0.003409 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003641 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003641 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.003921 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | -0.003596 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003581 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005568 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004210 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005759 |
| 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | 0.003800 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.005414 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007131 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008442 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004568 |
| 4 7 6 5 | 3 4 1 2 | 55 48 | (+) 16995 | 0.003409 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003641 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1563 %
Double Excitation Contribution (+/-): 0.3377 % / 0.5060 %
||T1||/||T2|| : 10.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.688349 |
| 3 7 | 1 1 | 90 | | 0.688349 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.019107 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0154 %
Double Excitation Contribution (+/-): 0.3248 % / 0.6598 %
||T1||/||T2|| : 10.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.699672 |
| 3 7 | 1 1 | 90 | | 0.699672 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022646 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019845
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7615710087 20.7234013207
2 0.8556286332 23.2828394789
3 0.9544181386 25.9710386653
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.384878661995486
@@ 6 2 -198.290821037491213
@@ 6 3 -198.192031532125810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7557 %
Double Excitation Contribution : 3.2443 %
||T1||/||T2|| : 5.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.973138 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.037642 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051070 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048848 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044186 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038186 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.050785 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3605 %
Double Excitation Contribution : 3.6395 %
||T1||/||T2|| : 5.1455
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 | 22 | | 0.922552 |
| 5 2 | 2 1 | 23 | | -0.304425 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.051543 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047253 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.067136 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.043882 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution : 3.2124 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.966122 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.036089 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.049667 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.039624 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.052870 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044202 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042241 |
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7425427897 20.2056171416
2 0.8031845119 21.8557623438
3 0.9454104088 25.7259258706
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.403906881032810
@@ 6 2 -198.343265158823101
@@ 6 3 -198.201039261862292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.3623 % / 0.7110 %
||T1||/||T2|| : 9.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.981725 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025331 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023471 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021645 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.022939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9319 %
Double Excitation Contribution (+/-): 0.2992 % / 0.7689 %
||T1||/||T2|| : 9.6239
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 | 22 | | 0.914517 |
| 5 2 | 2 1 | 23 | | -0.360724 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.024313 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.022660 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.031919 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.020941 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.024541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9048 %
Double Excitation Contribution (+/-): 0.3560 % / 0.7392 %
||T1||/||T2|| : 9.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.980146 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024467 |
| 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.023053 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.025004 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022215 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020931
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7615710087 20.7234013207
2 0.8556286332 23.2828394789
3 0.9544181386 25.9710386653
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.384878661995486
@@ 7 2 -198.290821037491213
@@ 7 3 -198.192031532125810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7557 %
Double Excitation Contribution : 3.2443 %
||T1||/||T2|| : 5.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.973138 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.037642 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051070 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048848 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041292 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.050785 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038186 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3605 %
Double Excitation Contribution : 3.6395 %
||T1||/||T2|| : 5.1455
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 | 25 | | 0.922552 |
| 5 3 | 2 1 | 26 | | -0.304425 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.051543 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047253 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.067136 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043882 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution : 3.2124 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.966122 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.036089 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.049667 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.039624 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044202 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.052870 |
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036701 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7425427897 20.2056171416
2 0.8031845119 21.8557623438
3 0.9454104088 25.7259258706
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.403906881032810
@@ 7 2 -198.343265158823101
@@ 7 3 -198.201039261862292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.3623 % / 0.7110 %
||T1||/||T2|| : 9.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.981725 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025331 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023471 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.022939 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9319 %
Double Excitation Contribution (+/-): 0.2992 % / 0.7689 %
||T1||/||T2|| : 9.6239
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 | 25 | | 0.914517 |
| 5 3 | 2 1 | 26 | | -0.360724 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.024313 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.022660 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.031919 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.020941 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.024541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9048 %
Double Excitation Contribution (+/-): 0.3560 % / 0.7392 %
||T1||/||T2|| : 9.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.980146 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024467 |
| 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.023053 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022215 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.025004 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020931
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8827274966 24.0202370618
2 0.8835503592 24.0426282938
3 1.4173412857 38.5678182805
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.263722174119891
@@ 8 2 -198.262899311458483
@@ 8 3 -197.729108385036255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0427 %
Double Excitation Contribution : 2.9573 %
||T1||/||T2|| : 5.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694761 |
| 3 6 | 1 1 | 30 | | 0.694743 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036622 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1552 %
Double Excitation Contribution : 2.8448 %
||T1||/||T2|| : 5.8440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.694832 |
| 3 6 | 1 1 | 30 | | 0.694845 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036539 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.036538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4778 %
Double Excitation Contribution : 4.5222 %
||T1||/||T2|| : 4.5949
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 | 17 | | 0.689724 |
| 7 2 | 1 1 | 10 | | 0.689732 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.053531 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.053531 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.043022 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.043021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8613053464 23.4373107026
2 0.8846532021 24.0726381748
3 1.4043201678 38.2134956397
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.285144324301314
@@ 8 2 -198.261796468591797
@@ 8 3 -197.742129502891146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0155 %
Double Excitation Contribution (+/-): 0.3248 % / 0.6597 %
||T1||/||T2|| : 10.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699672 |
| 3 6 | 1 1 | 30 | | 0.699673 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009401 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004321 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004321 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009401 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005152 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005152 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018028 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018028 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006235 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005795 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006235 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005795 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004115 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004115 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013098 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013097 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006517 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007247 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006516 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007246 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006170 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007737 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009415 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009415 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007737 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007817 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007817 |
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004156 |
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004156 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014407 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005202 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009062 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007775 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011606 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007398 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007775 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007590 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009062 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004400 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011605 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005166 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004023 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004636 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004400 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009361 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004023 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004636 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009361 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005166 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006326 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013560 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016976 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005545 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005141 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007409 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005069 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005427 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005400 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005195 |
| 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | -0.004027 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004579 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004792 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004194 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004902 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007181 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004752 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.006326 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013560 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016975 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005545 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007409 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005069 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005141 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005400 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005195 |
| 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | -0.004027 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004579 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005427 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004195 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004902 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004792 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004752 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006170 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007590 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011762 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014408 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013383 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005202 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004748 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007777 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006979 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007510 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004955 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011762 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.005996 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004059 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006012 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012561 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004748 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007777 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006979 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007510 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004428 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012561 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015334 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004955 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005996 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004059 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004428 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013384 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.015334 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.003969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9246 %
Double Excitation Contribution (+/-): 0.3520 % / 0.7234 %
||T1||/||T2|| : 9.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.701167 |
| 3 6 | 1 1 | 30 | | 0.701170 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009591 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004396 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004396 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009591 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005263 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005263 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018449 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.018449 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006810 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006408 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006810 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006408 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004179 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004179 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013500 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013500 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007003 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007761 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007004 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.007762 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006518 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007945 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009705 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009705 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007945 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007971 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007971 |
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004218 |
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.004218 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015381 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005870 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009285 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007964 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008021 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013904 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007964 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008021 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007784 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009284 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004232 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004913 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013904 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005283 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004668 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004208 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004913 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.010823 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004668 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004208 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.010823 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005283 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006460 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013942 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.017393 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005622 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005137 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007560 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005137 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004629 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005489 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005270 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004629 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004847 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004386 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004847 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005566 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.005430 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004365 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.006460 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013942 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.017393 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005622 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007560 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005137 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005137 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005489 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005270 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004629 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004629 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004386 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004847 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004847 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004365 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006518 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007784 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011950 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015380 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013817 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005870 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004829 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.007901 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007083 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007624 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004232 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005010 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011950 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006076 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006093 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015032 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004829 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007901 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007083 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007624 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004478 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015031 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015788 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005010 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.006076 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004478 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.013817 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.015788 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.004148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3154 %
Double Excitation Contribution (+/-): 0.5704 % / 1.1142 %
||T1||/||T2|| : 7.6394
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 | 17 | | 0.698398 |
| 7 2 | 1 1 | 10 | | 0.698479 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027136 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025959
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.1464496706864509
Iter. 1: Coupled cluster CCSD energy : -199.1440525210132080
Iter. 2: Coupled cluster CCSD energy : -199.1494052934034187
Iter. 3: Coupled cluster CCSD energy : -199.1497349433702198
Iter. 4: Coupled cluster CCSD energy : -199.1497640892743277
Iter. 5: Coupled cluster CCSD energy : -199.1497750968811999
Iter. 6: Coupled cluster CCSD energy : -199.1497720618106655
Iter. 7: Coupled cluster CCSD energy : -199.1497712636566177
Iter. 8: Coupled cluster CCSD energy : -199.1497711304644440
Iter. 9: Coupled cluster CCSD energy : -199.1497711032945119
Iter. 10: Coupled cluster CCSD energy : -199.1497710997136039
CCSD energy converged to within 0.10D-07 is -199.149771099714
Final 2-norm of the CC vector function: 2.32775889D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1464496707
Total CCSD energy: -199.1497710997
+--------------------------------------------+
! 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: 20587
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 1.0555820125 28.7238477079
2 1.1225180056 30.5452687341
3 1.1710618898 31.8662150178
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.094189087190614
@@ 1 2 -198.027253094073359
@@ 1 3 -197.978709209883505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0830 %
Double Excitation Contribution : 3.9170 %
||T1||/||T2|| : 4.9528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.680942 |
| 7 7 | 1 1 | 89 | | 0.680942 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.040356 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040356 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.047124 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.054923 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.047124 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.054923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2429 %
Double Excitation Contribution : 9.7571 %
||T1||/||T2|| : 3.0412
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 | | -0.432396 |
| 5 5 | 1 2 | 68 | | -0.280187 |
| 6 6 | 1 1 | 82 | | 0.547003 |
| 7 7 | 1 1 | 89 | | 0.547003 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.126390 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.110914 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.126390 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.110914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution : 4.5072 %
||T1||/||T2|| : 4.6029
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 | | 0.851279 |
| 6 6 | 1 1 | 82 | | 0.245217 |
| 7 7 | 1 1 | 89 | | 0.245217 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.050370 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047772 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.050370 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047772 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.043893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.9796658223 26.6580630880
2 1.0289239480 27.9984448729
3 1.1213012296 30.5121585729
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.170105277413683
@@ 1 2 -198.120847151676685
@@ 1 3 -198.028469870144306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3446 %
Double Excitation Contribution (+/-): 0.2964 % / 0.3590 %
||T1||/||T2|| : 12.3114
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 | | 0.217614 |
| 2 2 | 1 1 | 40 | | 0.240785 |
| 3 3 | 1 1 | 47 | | 0.240785 |
| 6 6 | 1 1 | 82 | | 0.627623 |
| 7 7 | 1 1 | 89 | | 0.627623 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1429 %
Double Excitation Contribution (+/-): 0.2138 % / 0.6433 %
||T1||/||T2|| : 10.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.676351 |
| 7 7 | 1 1 | 89 | | -0.676351 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9935 %
Double Excitation Contribution (+/-): 0.2619 % / 0.7446 %
||T1||/||T2|| : 9.9172
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 | | 0.941736 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.021249 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.020618 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.020618 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5027885106 13.6815713392
2 0.8887185758 24.1832626216
3 1.1355745908 30.9005564899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.646982589079329
@@ 2 2 -198.261052523876089
@@ 2 3 -198.014196508893519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1212 %
Double Excitation Contribution : 2.8788 %
||T1||/||T2|| : 5.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.926146 |
| 5 6 | 2 1 | 53 | | -0.323227 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.042931 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050479 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.037321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0543 %
Double Excitation Contribution : 3.9457 %
||T1||/||T2|| : 4.9339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.311203 |
| 5 6 | 2 1 | 53 | | 0.917920 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.044165 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.063703 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049454 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.050461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9174 %
Double Excitation Contribution : 5.0826 %
||T1||/||T2|| : 4.3215
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 | | 0.963472 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.049913 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052810 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.054999 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.078521 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045089
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.4405710362 11.9885477377
2 0.8634025703 23.4943790696
3 1.1018008561 29.9815264177
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.709200063519006
@@ 2 2 -198.286368529366712
@@ 2 3 -198.047970243631340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1122 %
Double Excitation Contribution (+/-): 0.2083 % / 0.6794 %
||T1||/||T2|| : 10.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.918619 |
| 5 6 | 2 1 | 53 | | -0.368563 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.019516 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024839 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.023338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7982 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9038 %
||T1||/||T2|| : 9.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.354541 |
| 5 6 | 2 1 | 53 | | 0.906748 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025764 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022170 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3749 %
Double Excitation Contribution (+/-): 0.4445 % / 1.1806 %
||T1||/||T2|| : 7.7803
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 | | 0.953058 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031048 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.029056 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030906 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.039181 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5027885106 13.6815713392
2 0.8887185758 24.1832626216
3 1.1355745908 30.9005564899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.646982589079329
@@ 3 2 -198.261052523876060
@@ 3 3 -198.014196508893519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1212 %
Double Excitation Contribution : 2.8788 %
||T1||/||T2|| : 5.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.926146 |
| 5 7 | 2 1 | 56 | | -0.323227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.037321 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.042931 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0543 %
Double Excitation Contribution : 3.9457 %
||T1||/||T2|| : 4.9339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.311203 |
| 5 7 | 2 1 | 56 | | 0.917920 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.044165 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049454 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.063703 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.050461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196015
Printed all double excitations greater than 0.039728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9174 %
Double Excitation Contribution : 5.0826 %
||T1||/||T2|| : 4.3215
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 | | 0.963472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052810 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.049913 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.078521 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083759 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.054999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045089
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.4405710362 11.9885477377
2 0.8634025703 23.4943790696
3 1.1018008561 29.9815264177
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.709200063518978
@@ 3 2 -198.286368529366712
@@ 3 3 -198.047970243631340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1122 %
Double Excitation Contribution (+/-): 0.2083 % / 0.6794 %
||T1||/||T2|| : 10.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.918619 |
| 5 7 | 2 1 | 56 | | -0.368563 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.019516 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.023338 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7982 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9038 %
||T1||/||T2|| : 9.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.354541 |
| 5 7 | 2 1 | 56 | | 0.906748 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022170 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025764 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3749 %
Double Excitation Contribution (+/-): 0.4445 % / 1.1806 %
||T1||/||T2|| : 7.7803
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 | | 0.953058 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031048 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.029056 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.039181 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042283 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 1.0546412844 28.6982491944
2 1.0555824159 28.7238586851
3 1.1942413150 32.4969592610
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.095129815280728
@@ 4 2 -198.094188683784807
@@ 4 3 -197.955529784744982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0538 %
Double Excitation Contribution : 2.9462 %
||T1||/||T2|| : 5.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.680815 |
| 7 6 | 1 1 | 30 | | -0.680815 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035356 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035356 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035356 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2378 %
Double Excitation Contribution : 4.7622 %
||T1||/||T2|| : 4.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.677941 |
| 7 6 | 1 1 | 30 | | 0.677941 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.093832 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.054682 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.054682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9902 %
Double Excitation Contribution : 96.0098 %
||T1||/||T2|| : 0.2039
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 | | 0.117810 |
| 3 2 | 1 1 | 10 | | 0.117810 |
| 6 7 | 1 1 | 37 | | 0.077255 |
| 7 6 | 1 1 | 30 | | 0.077255 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.817770 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.320394 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.320394 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.213307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.039951
Printed all double excitations greater than 0.195969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 1.0289228819 27.9984158607
2 1.0520043623 28.6264948943
3 1.1626986589 31.6386399268
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.120848217853450
@@ 4 2 -198.097766737368914
@@ 4 3 -197.987072440849147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1430 %
Double Excitation Contribution (+/-): 0.2138 % / 0.6432 %
||T1||/||T2|| : 10.7554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.676350 |
| 7 6 | 1 1 | 30 | | 0.676350 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005809 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004351 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005391 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.004969 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004892 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005809 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.004969 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004892 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005391 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005809 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004452 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005941 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004351 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005941 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005809 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004452 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003748 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004115 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.003869 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.003869 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005519 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.003831 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.003831 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005519 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007149 |
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003775 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.009663 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012183 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004101 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013257 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004135 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005086 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008967 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006647 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009094 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005133 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.009663 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012183 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004101 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.003714 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.009810 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014405 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007149 |
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003775 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005086 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008967 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006647 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009094 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005146 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003807 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014405 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016287 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005133 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.003714 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.009810 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005146 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003807 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013257 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016287 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004135 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004132 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004132 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003764 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003764 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006857 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011287 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007462 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004674 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007996 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005776 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004037 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007709 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004491 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.003760 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004371 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006340 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004037 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007709 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004491 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.003760 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.011233 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011595 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013301 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016006 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003962 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007996 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005776 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.011233 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011595 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013301 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016006 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006340 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004371 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011287 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007462 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003962 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006857 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004674 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006028 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.003703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3574 %
Double Excitation Contribution (+/-): 0.2382 % / 1.4044 %
||T1||/||T2|| : 7.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.686212 |
| 7 6 | 1 1 | 30 | | -0.686212 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.062129 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.033623 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.033623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3012 %
Double Excitation Contribution (+/-): 0.5221 % / 85.1768 %
||T1||/||T2|| : 0.4085
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 | | 0.160676 |
| 3 2 | 1 1 | 10 | | -0.160676 |
| 6 7 | 1 1 | 37 | | 0.213000 |
| 7 6 | 1 1 | 30 | | -0.213000 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.780571 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302203 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.075634
Printed all double excitations greater than 0.185147
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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 0.8829065497 24.0251093462
2 0.8848609270 24.0782906582
3 0.9954818054 27.0884378811
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.266864549984859
@@ 5 2 -198.264910172667527
@@ 5 3 -198.154289294300128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6969 %
Double Excitation Contribution : 3.3031 %
||T1||/||T2|| : 5.4106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.495873 |
| 3 7 | 1 1 | 90 | | 0.495873 |
| 5 1 | 1 3 | 29 | | 0.646925 |
| 5 1 | 2 3 | 30 | | -0.209885 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036941 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036941 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050410 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040152 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8104 %
Double Excitation Contribution : 3.1896 %
||T1||/||T2|| : 5.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.693244 |
| 3 7 | 1 1 | 90 | | 0.693244 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.057899 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.037220 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.057899 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2249 %
Double Excitation Contribution : 3.7751 %
||T1||/||T2|| : 5.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.468358 |
| 3 7 | 1 1 | 90 | | -0.468358 |
| 5 1 | 1 3 | 29 | | 0.697388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.060708 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040226 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038859
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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 0.7903838165 21.5074377051
2 0.8286614614 22.5490254067
3 0.8631317216 23.4870088999
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.359387283179103
@@ 5 2 -198.321109638293109
@@ 5 3 -198.286639378127148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2641 %
Double Excitation Contribution (+/-): 0.1658 % / 0.5700 %
||T1||/||T2|| : 11.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.898152 |
| 5 1 | 2 3 | 30 | | -0.401458 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006058 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007672 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006279 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003487 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005943 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005943 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004690 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004249 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003927 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008284 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005814 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005442 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005442 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013296 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.012706 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.005940 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004410 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006737 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005379 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004011 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010542 |
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.003846 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010542 |
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.003846 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016500 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008925 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004914 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004914 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006393 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004083 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003585 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003585 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006066 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004142 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008959 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007909 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.003926 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004398 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008076 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010152 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004510 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004144 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.004905 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003535 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004511 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004511 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.003926 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004398 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004368 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008076 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010152 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004510 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004144 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.004905 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003535 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003690 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003703 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010171 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004378 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005602 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003577 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005602 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003577 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010362 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004600 |
| 3 5 7 5 | 3 5 1 2 | 92 72 | (-) 6908 | -0.003507 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005009 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003721 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009911 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013925 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006353 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004098 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005009 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003721 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009911 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004098 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013925 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006353 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007054 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006230 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.004686 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.007057 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005241 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005050 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004229 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.003935 |
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003447 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005506 |
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003447 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005954 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008283 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005597 |
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | -0.003477 |
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.003969 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004844 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004614 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004614 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007054 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006230 |
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003447 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.004686 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.007057 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005241 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005050 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004229 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.003935 |
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003447 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005506 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005954 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008283 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005597 |
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | -0.003477 |
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.003969 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004614 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004844 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.003431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1781 %
Double Excitation Contribution (+/-): 0.2910 % / 0.5309 %
||T1||/||T2|| : 10.9849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.686332 |
| 3 7 | 1 1 | 90 | | 0.686332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.008629 |
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.008629 |
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005409 |
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005409 |
| 5 1 1 1 | 10 4 2 2 | 24 17 | (-) 1560 | 0.003810 |
| 5 1 1 1 | 3 4 3 2 | 31 17 | (-) 1567 | 0.003810 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.014297 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.014297 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.015523 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.015523 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.003895 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.003895 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.007027 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004855 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005839 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.007027 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004855 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005839 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003787 |
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.003891 |
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.005531 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.006682 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.003891 |
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.005531 |
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004522 |
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004522 |
| 1 5 5 5 | 7 6 1 2 | 63 73 | (-) 6975 | -0.003778 |
| 1 5 5 5 | 1 6 2 2 | 70 73 | (-) 6982 | -0.003778 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.003765 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004379 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.005394 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.007524 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006417 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006781 |
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005319 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.010396 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.013106 |
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004278 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.003939 |
| 7 6 3 6 | 7 1 1 1 | 56 82 | (-) 7832 | 0.003672 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.005741 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008179 |
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006879 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005259 |
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.006750 |
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005482 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004276 |
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004412 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017019 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.003765 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004379 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.005394 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.007524 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006417 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006781 |
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005319 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.016379 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.005889 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.006750 |
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005482 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.003939 |
| 7 7 3 7 | 7 1 1 1 | 56 89 | (-) 8504 | 0.003672 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.005741 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008179 |
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006879 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005259 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004276 |
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004412 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.013106 |
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004278 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017019 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.004822 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.003882 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.011307 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.016182 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.005304 |
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.004259 |
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005330 |
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.006723 |
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004629 |
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004629 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006055 |
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.004602 |
| 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003752 |
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005250 |
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005250 |
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.005771 |
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.003709 |
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004270 |
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004270 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.004822 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.003882 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.011307 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.016182 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.005304 |
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.004259 |
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005330 |
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004629 |
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.006723 |
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004629 |
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005250 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006055 |
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.004602 |
| 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003752 |
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005250 |
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004270 |
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.005771 |
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.003709 |
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004270 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.006682 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.016379 |
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.005889 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.010396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2535 % / 0.7074 %
||T1||/||T2|| : 10.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.698906 |
| 3 7 | 1 1 | 90 | | 0.698906 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021134 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.7647761289 20.8106170786
2 0.8485700429 23.0907654665
3 0.9566526252 26.0318421406
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.384994970794793
@@ 6 2 -198.301201056810186
@@ 6 3 -198.193118474484208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970531 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.038421 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049272 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048740 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045405 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037727 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057841 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4902 %
Double Excitation Contribution : 5.5098 %
||T1||/||T2|| : 4.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.906558 |
| 5 2 | 2 1 | 23 | | -0.314263 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.082321 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.050382 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.057820 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.080977 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048403 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4806 %
Double Excitation Contribution : 3.5194 %
||T1||/||T2|| : 5.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.960792 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.044773 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046816 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058292 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.043932 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.7451596637 20.2768259065
2 0.7992628221 21.7490477376
3 0.9463968933 25.7527694781
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.404611436022662
@@ 6 2 -198.350508277588574
@@ 6 3 -198.203374206437388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9522 %
Double Excitation Contribution (+/-): 0.2920 % / 0.7558 %
||T1||/||T2|| : 9.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.978564 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024946 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024277 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024958 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2350 % / 1.0616 %
||T1||/||T2|| : 8.7248
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 | 22 | | 0.903511 |
| 5 2 | 2 1 | 23 | | -0.373866 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033422 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038182 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025018 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8833 %
Double Excitation Contribution (+/-): 0.2844 % / 0.8323 %
||T1||/||T2|| : 9.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.023024 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026859 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022580 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.7647761289 20.8106170786
2 0.8485700429 23.0907654665
3 0.9566526252 26.0318421406
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.384994970794793
@@ 7 2 -198.301201056810186
@@ 7 3 -198.193118474484208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970531 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.038421 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049272 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048740 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041617 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057841 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037727 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4902 %
Double Excitation Contribution : 5.5098 %
||T1||/||T2|| : 4.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.906558 |
| 5 3 | 2 1 | 26 | | -0.314263 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.082321 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.050382 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.057820 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.080977 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048403 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4806 %
Double Excitation Contribution : 3.5194 %
||T1||/||T2|| : 5.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.960792 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.044773 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046816 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.043932 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058292 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.7451596637 20.2768259065
2 0.7992628221 21.7490477376
3 0.9463968933 25.7527694781
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.404611436022634
@@ 7 2 -198.350508277588546
@@ 7 3 -198.203374206437388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9522 %
Double Excitation Contribution (+/-): 0.2920 % / 0.7558 %
||T1||/||T2|| : 9.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.978564 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024946 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021447 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024958 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2350 % / 1.0616 %
||T1||/||T2|| : 8.7248
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 | 25 | | 0.903511 |
| 5 3 | 2 1 | 26 | | -0.373866 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033422 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038182 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025018 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8833 %
Double Excitation Contribution (+/-): 0.2844 % / 0.8323 %
||T1||/||T2|| : 9.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.023024 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022580 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026859 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.8848607465 24.0782857459
2 0.8856111654 24.0987056832
3 1.3909962011 37.8509320627
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.264910353191453
@@ 8 2 -198.264159934282588
@@ 8 3 -197.758774898615115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8103 %
Double Excitation Contribution : 3.1897 %
||T1||/||T2|| : 5.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.693244 |
| 3 6 | 1 1 | 30 | | 0.693245 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035771 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9430 %
Double Excitation Contribution : 3.0570 %
||T1||/||T2|| : 5.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.693409 |
| 3 6 | 1 1 | 30 | | 0.693409 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.035181 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.035181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7530 %
Double Excitation Contribution : 83.2470 %
||T1||/||T2|| : 0.4486
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 | 17 | | -0.288889 |
| 7 2 | 1 1 | 10 | | 0.288889 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.549157 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.221673 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.224179 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.549157 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.224179 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.221674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.081861
Printed all double excitations greater than 0.182480
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.8631312048 23.4869948380
2 0.8864886422 24.1225830404
3 1.3902291574 37.8300597420
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.286639894892744
@@ 8 2 -198.263282457522195
@@ 8 3 -197.759541942310648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2535 % / 0.7074 %
||T1||/||T2|| : 10.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698906 |
| 3 6 | 1 1 | 30 | | 0.698906 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008900 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004167 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004167 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008900 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005303 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005303 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017776 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017776 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005258 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004835 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005258 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004835 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004193 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004193 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013548 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013548 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006240 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007488 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006240 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007488 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005957 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008152 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008152 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005957 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006618 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006618 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.011938 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004429 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008249 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006111 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006714 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010438 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006111 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006714 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006813 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008249 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004133 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010438 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005089 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003965 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004133 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006780 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003965 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006780 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005089 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004839 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004064 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013021 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015036 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.006111 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.004415 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005950 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005368 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005790 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005156 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005951 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006991 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005061 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004703 |
| 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | 0.003925 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005247 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006265 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004132 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005390 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.003932 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004041 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007197 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005308 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004839 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004064 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013021 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015036 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006111 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.004415 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005950 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005790 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005156 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005368 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006991 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005061 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004703 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005951 |
| 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.003925 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006265 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004132 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005390 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005247 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.003931 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004041 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005308 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006813 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011473 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.011938 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014078 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004429 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004421 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008778 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006180 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007105 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005576 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011473 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007188 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004297 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005094 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013577 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004421 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008778 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006180 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007105 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005013 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013577 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017264 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005576 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007188 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004297 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005013 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004001 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014078 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017264 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9431 %
Double Excitation Contribution (+/-): 0.2819 % / 0.7750 %
||T1||/||T2|| : 9.6754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.700461 |
| 3 6 | 1 1 | 30 | | 0.700460 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008902 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004220 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004220 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.008902 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005245 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005245 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017922 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.017922 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005813 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005498 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005813 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005498 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004203 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004203 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013680 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013680 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006639 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008170 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.006639 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.008170 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006125 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008501 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008501 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006125 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007130 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007130 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.012758 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005143 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008379 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.006637 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006662 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013236 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006637 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006662 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.006944 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008379 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004750 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013236 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005222 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004750 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008035 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008035 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005222 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004724 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013136 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015038 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006190 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005439 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.005879 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005439 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004940 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.007493 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005350 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004940 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005427 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005631 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005427 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.008795 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.005919 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.008524 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.007785 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.004668 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.004906 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004724 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013136 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015038 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006190 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005879 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005439 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005439 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007493 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005350 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004940 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004940 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005631 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005427 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005427 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.005919 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.004906 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.007785 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006944 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011446 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012758 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014323 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005143 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004290 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.008978 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006086 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007024 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005639 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011446 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007207 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004391 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005159 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.016647 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004290 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008978 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006086 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007024 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005112 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.016647 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017718 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005639 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007207 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004391 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005112 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.014323 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017718 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.004112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1302 %
Double Excitation Contribution (+/-): 0.4672 % / 29.4026 %
||T1||/||T2|| : 1.5323
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 | 17 | | 0.590325 |
| 7 2 | 1 1 | 10 | | 0.590403 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.319248 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | 0.128321 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | 0.134341 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.319240 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | 0.134339 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | 0.128317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.167488
Printed all double excitations greater than 0.109307
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.1497710997136039
Iter. 1: Coupled cluster CC3 energy : -199.1619549436339298
Iter. 2: Coupled cluster CC3 energy : -199.1616365296878257
Iter. 3: Coupled cluster CC3 energy : -199.1618567493578951
Iter. 4: Coupled cluster CC3 energy : -199.1618731821959614
Iter. 5: Coupled cluster CC3 energy : -199.1618659696356133
Iter. 6: Coupled cluster CC3 energy : -199.1618666051451498
Iter. 7: Coupled cluster CC3 energy : -199.1618664963203571
Iter. 8: Coupled cluster CC3 energy : -199.1618664455471048
Iter. 9: Coupled cluster CC3 energy : -199.1618664490201809
CC3 energy converged to within 0.10D-07 is -199.161866449020
Final 2-norm of the CC vector function: 2.45097567D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1497710997
Total CC3 energy: -199.1618664490
+--------------------------------------------+
! 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: 20587
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= 1.171062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0092905773 27.4641936785
2 1.0307621322 28.0484644089
3 1.0657442446 29.0003761100
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.152575871717374
@@ 1 2 -198.131104316801157
@@ 1 3 -198.096122204396124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9652 %
Double Excitation Contribution : 83.0348 %
||T1||/||T2|| : 0.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.289008 |
| 7 7 | 1 1 | 89 | | -0.289008 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.483989 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.383906 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.483989 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.082378
Printed all double excitations greater than 0.182247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7021 %
Double Excitation Contribution : 86.2979 %
||T1||/||T2|| : 0.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.256029 |
| 5 5 | 2 2 | 69 | | -0.075300 |
| 6 6 | 1 1 | 82 | | -0.170721 |
| 7 7 | 1 1 | 89 | | -0.170721 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.490482 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.384537 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.490482 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.384537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.074033
Printed all double excitations greater than 0.185793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7120 %
Double Excitation Contribution : 10.2880 %
||T1||/||T2|| : 2.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.655126 |
| 7 7 | 1 1 | 89 | | 0.655126 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.154865 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.095005 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.154865 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.095005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.189433
Printed all double excitations greater than 0.064150
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= 1.065744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012278 27.545495
2 1.033621 28.126261
3 1.066116 29.010494
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= 1.066116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012269 27.545245
2 1.033613 28.126037
3 1.066115 29.010468
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.095751343761975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8946 %
Double Excitation Contribution : 81.1054 %
||T1||/||T2|| : 0.4827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.304904 |
| 7 7 | 1 1 | 89 | | -0.304904 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.476994 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.380275 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.476994 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.380275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.086936
Printed all double excitations greater than 0.180117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2702 %
Double Excitation Contribution : 85.7298 %
||T1||/||T2|| : 0.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.258990 |
| 5 5 | 2 2 | 69 | | -0.075937 |
| 6 6 | 1 1 | 82 | | -0.175740 |
| 7 7 | 1 1 | 89 | | -0.175740 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.488035 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383865 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.488035 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.075552
Printed all double excitations greater than 0.185181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8422 %
Double Excitation Contribution : 11.1578 %
||T1||/||T2|| : 2.8218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.651821 |
| 7 7 | 1 1 | 89 | | 0.651821 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.163415 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.102412 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.163415 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.102412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.188512
Printed all double excitations greater than 0.066807
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= 1.033613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013153 27.569285
2 1.034469 28.149323
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= 1.034469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013134 27.568772
2 1.034450 28.148815
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.127416515053483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5229 %
Double Excitation Contribution : 80.4771 %
||T1||/||T2|| : 0.4925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.309906 |
| 7 7 | 1 1 | 89 | | -0.309906 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.474740 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.379045 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.474740 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.379045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.088369
Printed all double excitations greater than 0.179418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4458 %
Double Excitation Contribution : 85.5542 %
||T1||/||T2|| : 0.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.259892 |
| 5 5 | 2 2 | 69 | | -0.076138 |
| 6 6 | 1 1 | 82 | | -0.177258 |
| 7 7 | 1 1 | 89 | | -0.177258 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.487278 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383662 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487278 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.076015
Printed all double excitations greater than 0.184991
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013702 27.584223
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013689 27.583887
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.148177230175378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9261 %
Double Excitation Contribution : 80.0739 %
||T1||/||T2|| : 0.4988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.313071 |
| 7 7 | 1 1 | 89 | | -0.313071 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.473284 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.378260 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.473284 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.378260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.089277
Printed all double excitations greater than 0.178968
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.121301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9820808766 26.7237800596
2 1.0306224207 28.0446626655
3 1.1212570299 30.5109558378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.179785572376630
@@ 1 2 -198.131244028305190
@@ 1 3 -198.040609419155743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.3608 % / 0.4172 %
||T1||/||T2|| : 11.2930
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 | | 0.219316 |
| 2 2 | 1 1 | 40 | | 0.241670 |
| 3 3 | 1 1 | 47 | | 0.241670 |
| 6 6 | 1 1 | 82 | | 0.626546 |
| 7 7 | 1 1 | 89 | | 0.626546 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.2585 % / 0.7705 %
||T1||/||T2|| : 9.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.675269 |
| 7 7 | 1 1 | 89 | | -0.675269 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.3231 % / 0.9115 %
||T1||/||T2|| : 8.9442
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 | | 0.939478 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
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= 1.121257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.982081 26.723778
2 1.030622 28.044660
3 1.121257 30.510953
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.040609506179550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.3608 % / 0.4172 %
||T1||/||T2|| : 11.2930
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 | | 0.219316 |
| 2 2 | 1 1 | 40 | | 0.241670 |
| 3 3 | 1 1 | 47 | | 0.241670 |
| 6 6 | 1 1 | 82 | | 0.626546 |
| 7 7 | 1 1 | 89 | | 0.626546 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.2585 % / 0.7705 %
||T1||/||T2|| : 9.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.675269 |
| 7 7 | 1 1 | 89 | | -0.675269 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.3231 % / 0.9115 %
||T1||/||T2|| : 8.9442
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 | | 0.939478 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
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= 1.030622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981987 26.721223
2 1.030538 28.042376
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.131328045370140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.3593 % / 0.4161 %
||T1||/||T2|| : 11.3120
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 | | 0.219310 |
| 2 2 | 1 1 | 40 | | 0.241611 |
| 3 3 | 1 1 | 47 | | 0.241611 |
| 6 6 | 1 1 | 82 | | 0.626580 |
| 7 7 | 1 1 | 89 | | 0.626580 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9747 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7677 %
||T1||/||T2|| : 9.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.675304 |
| 7 7 | 1 1 | 89 | | -0.675304 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020251
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981941 26.719963
Converged root to diff. 0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.179925830107209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2258 %
Double Excitation Contribution (+/-): 0.3586 % / 0.4156 %
||T1||/||T2|| : 11.3210
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 | | 0.219307 |
| 2 2 | 1 1 | 40 | | 0.241580 |
| 3 3 | 1 1 | 47 | | 0.241580 |
| 6 6 | 1 1 | 82 | | 0.626598 |
| 7 7 | 1 1 | 89 | | 0.626598 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017598
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.135575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5026685896 13.6783081217
2 0.8880414180 24.1648362204
3 1.1344297343 30.8694033598
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.659197859426257
@@ 2 2 -198.273825030989627
@@ 2 3 -198.027436714699832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6522 %
Double Excitation Contribution : 3.3478 %
||T1||/||T2|| : 5.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.922496 |
| 5 6 | 2 1 | 53 | | -0.326259 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.314771 |
| 5 6 | 2 1 | 53 | | 0.910364 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1112 %
Double Excitation Contribution : 6.8888 %
||T1||/||T2|| : 3.6765
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 | | 0.955322 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052493
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= 1.134430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502668 13.678306
2 0.888040 24.164803
3 1.134428 30.869349
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.027438724494147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6522 %
Double Excitation Contribution : 3.3478 %
||T1||/||T2|| : 5.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.922497 |
| 5 6 | 2 1 | 53 | | -0.326256 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.314765 |
| 5 6 | 2 1 | 53 | | 0.910367 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1112 %
Double Excitation Contribution : 6.8888 %
||T1||/||T2|| : 3.6765
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 | | 0.955323 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052493
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= 0.888040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502727 13.679907
2 0.887974 24.163008
Converged root to diff. 0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.273892204414068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6747 %
Double Excitation Contribution : 3.3253 %
||T1||/||T2|| : 5.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.922818 |
| 5 6 | 2 1 | 53 | | -0.325713 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048515 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055623 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9856 %
Double Excitation Contribution : 5.0144 %
||T1||/||T2|| : 4.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.313912 |
| 5 6 | 2 1 | 53 | | 0.911106 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051196 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.077095 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061542 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045668 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045341 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055260 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194921
Printed all double excitations greater than 0.044786
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502833 13.682791
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502833 13.682791
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.659033120916462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7053 %
Double Excitation Contribution : 3.2947 %
||T1||/||T2|| : 5.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.923239 |
| 5 6 | 2 1 | 53 | | -0.325023 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048188 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055340 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036303
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.101801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406640257 11.9910781099
2 0.8632426660 23.4900278517
3 1.1010803582 29.9619206737
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.721202423354271
@@ 2 2 -198.298623782991967
@@ 2 3 -198.060786090795119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
||T1||/||T2|| : 9.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.916166 |
| 5 6 | 2 1 | 53 | | -0.372430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
||T1||/||T2|| : 7.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.360211 |
| 5 6 | 2 1 | 53 | | 0.902229 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
||T1||/||T2|| : 6.5858
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 | | 0.952006 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
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= 1.101080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440664 11.991064
2 0.863241 23.489974
3 1.101078 29.961849
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 -198.060788717360623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
||T1||/||T2|| : 9.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.916167 |
| 5 6 | 2 1 | 53 | | -0.372427 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
||T1||/||T2|| : 7.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.360207 |
| 5 6 | 2 1 | 53 | | 0.902231 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
||T1||/||T2|| : 6.5858
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 | | 0.952006 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
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= 0.863241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440727 11.992799
2 0.863131 23.486994
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= 0.863131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440727 11.992798
2 0.863131 23.486987
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.298735523161810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9688 %
Double Excitation Contribution (+/-): 0.2387 % / 0.7925 %
||T1||/||T2|| : 9.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.916426 |
| 5 6 | 2 1 | 53 | | -0.371903 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022247 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027335 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4600 %
Double Excitation Contribution (+/-): 0.3829 % / 1.1571 %
||T1||/||T2|| : 7.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.359358 |
| 5 6 | 2 1 | 53 | | 0.902745 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.026623 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025558 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032065 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.025920 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440857 11.996333
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440857 11.996335
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.721009235206481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9800 %
Double Excitation Contribution (+/-): 0.2365 % / 0.7836 %
||T1||/||T2|| : 9.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.916809 |
| 5 6 | 2 1 | 53 | | -0.371140 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022047 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027181 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.135575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5026685896 13.6783081217
2 0.8880414180 24.1648362204
3 1.1344297343 30.8694033598
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.659197859426229
@@ 3 2 -198.273825030989599
@@ 3 3 -198.027436714699832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6522 %
Double Excitation Contribution : 3.3478 %
||T1||/||T2|| : 5.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.922496 |
| 5 7 | 2 1 | 56 | | -0.326259 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.314771 |
| 5 7 | 2 1 | 56 | | 0.910364 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1112 %
Double Excitation Contribution : 6.8888 %
||T1||/||T2|| : 3.6765
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 | | 0.955322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052493
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= 1.134430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502668 13.678306
2 0.888040 24.164803
3 1.134428 30.869349
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.027438724494147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6522 %
Double Excitation Contribution : 3.3478 %
||T1||/||T2|| : 5.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.922497 |
| 5 7 | 2 1 | 56 | | -0.326256 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.314765 |
| 5 7 | 2 1 | 56 | | 0.910367 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1112 %
Double Excitation Contribution : 6.8888 %
||T1||/||T2|| : 3.6765
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 | | 0.955323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052493
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= 0.888040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502727 13.679907
2 0.887974 24.163008
Converged root to diff. 0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.273892204414068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6747 %
Double Excitation Contribution : 3.3253 %
||T1||/||T2|| : 5.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.922818 |
| 5 7 | 2 1 | 56 | | -0.325713 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039412 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048515 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9856 %
Double Excitation Contribution : 5.0144 %
||T1||/||T2|| : 4.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.313912 |
| 5 7 | 2 1 | 56 | | 0.911106 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045341 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045668 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051196 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061542 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.077095 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055260 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194921
Printed all double excitations greater than 0.044786
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502833 13.682791
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502833 13.682791
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.659033120916433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7053 %
Double Excitation Contribution : 3.2947 %
||T1||/||T2|| : 5.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.923239 |
| 5 7 | 2 1 | 56 | | -0.325023 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039305 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048188 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036303
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.101801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406640257 11.9910781099
2 0.8632426660 23.4900278517
3 1.1010803582 29.9619206737
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.721202423354242
@@ 3 2 -198.298623782991967
@@ 3 3 -198.060786090795119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
||T1||/||T2|| : 9.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.916166 |
| 5 7 | 2 1 | 56 | | -0.372430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
||T1||/||T2|| : 7.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.360211 |
| 5 7 | 2 1 | 56 | | 0.902229 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
||T1||/||T2|| : 6.5858
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 | | 0.952006 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
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= 1.101080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440664 11.991064
2 0.863241 23.489974
3 1.101078 29.961849
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 -198.060788717360595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
||T1||/||T2|| : 9.7628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.916167 |
| 5 7 | 2 1 | 56 | | -0.372427 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
||T1||/||T2|| : 7.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.360207 |
| 5 7 | 2 1 | 56 | | 0.902231 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
||T1||/||T2|| : 6.5858
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 | | 0.952006 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
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= 0.863241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440727 11.992799
2 0.863131 23.486994
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= 0.863131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440727 11.992798
2 0.863131 23.486987
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.298735523161810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9688 %
Double Excitation Contribution (+/-): 0.2387 % / 0.7925 %
||T1||/||T2|| : 9.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.916426 |
| 5 7 | 2 1 | 56 | | -0.371903 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022247 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026038 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4600 %
Double Excitation Contribution (+/-): 0.3829 % / 1.1571 %
||T1||/||T2|| : 7.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.359358 |
| 5 7 | 2 1 | 56 | | 0.902745 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.025920 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032065 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.026623 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025558 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440857 11.996333
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440857 11.996335
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.721009235206481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9800 %
Double Excitation Contribution (+/-): 0.2365 % / 0.7836 %
||T1||/||T2|| : 9.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.916809 |
| 5 7 | 2 1 | 56 | | -0.371140 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022047 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025800 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.194241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0086055074 27.4455519771
2 1.0561628787 28.7396538807
3 1.0656664541 28.9982593210
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.153260941659966
@@ 4 2 -198.105703570317161
@@ 4 3 -198.096199994962518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0847 %
Double Excitation Contribution : 88.9153 %
||T1||/||T2|| : 0.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.233626 |
| 7 6 | 1 1 | 30 | | -0.233626 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.794435 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.314717 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.314717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.066588
Printed all double excitations greater than 0.188590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4618 %
Double Excitation Contribution : 3.5382 %
||T1||/||T2|| : 5.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.678431 |
| 7 6 | 1 1 | 30 | | -0.678431 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040508 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040508 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040508 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3286 %
Double Excitation Contribution : 14.6714 %
||T1||/||T2|| : 2.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.638947 |
| 7 6 | 1 1 | 30 | | 0.638947 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.298188 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.091007 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.091007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.184747
Printed all double excitations greater than 0.076607
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= 1.065666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012281 27.545578
2 1.056042 28.736373
3 1.066117 29.010506
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= 1.066117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012269 27.545243
2 1.056043 28.736389
3 1.066115 29.010466
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.095751421468321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7899 %
Double Excitation Contribution : 87.2101 %
||T1||/||T2|| : 0.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.250857 |
| 7 6 | 1 1 | 30 | | -0.250857 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784898 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312872 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.071526
Printed all double excitations greater than 0.186773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4807 %
Double Excitation Contribution : 3.5193 %
||T1||/||T2|| : 5.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.678524 |
| 7 6 | 1 1 | 30 | | -0.678524 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040323 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040323 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040323 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7897 %
Double Excitation Contribution : 16.2103 %
||T1||/||T2|| : 2.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.633017 |
| 7 6 | 1 1 | 30 | | 0.633017 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.317405 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.099459 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.099459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.183073
Printed all double excitations greater than 0.080524
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= 1.056043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012545 27.552739
2 1.056035 28.736177
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.105831351629234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9313 %
Double Excitation Contribution : 87.0687 %
||T1||/||T2|| : 0.3854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.252239 |
| 7 6 | 1 1 | 30 | | -0.252239 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784112 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312714 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.071920
Printed all double excitations greater than 0.186621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4820 %
Double Excitation Contribution : 3.5180 %
||T1||/||T2|| : 5.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.678530 |
| 7 6 | 1 1 | 30 | | -0.678530 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040313 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040313 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040313 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037513
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013714 27.584566
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013683 27.583727
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.148183120461425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5615 %
Double Excitation Contribution : 86.4385 %
||T1||/||T2|| : 0.3961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.258277 |
| 7 6 | 1 1 | 30 | | -0.258277 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.780648 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.311954 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.311954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.073652
Printed all double excitations greater than 0.185945
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.162699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9722573985 26.4564696215
2 1.0306625773 28.0457553810
3 1.0604582421 28.8565366640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.189609050522506
@@ 4 2 -198.131203871748710
@@ 4 3 -198.101408206935190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2801 %
Double Excitation Contribution (+/-): 0.4404 % / 84.2795 %
||T1||/||T2|| : 0.4247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.274095 |
| 7 6 | 1 1 | 30 | | 0.274095 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.786152 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.303961 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.303961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.078180
Printed all double excitations greater than 0.184087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9692 %
Double Excitation Contribution (+/-): 0.2590 % / 0.7718 %
||T1||/||T2|| : 9.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.675254 |
| 7 6 | 1 1 | 30 | | 0.675254 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006117 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005719 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005711 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005526 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005206 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006117 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005526 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005206 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005711 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006583 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004694 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006255 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005719 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006255 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006583 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004694 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004131 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004425 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004097 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004097 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005900 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005900 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007499 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011433 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013848 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015359 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004139 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005958 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010251 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007365 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010112 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005477 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011433 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013848 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010767 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016198 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007499 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005958 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010251 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007365 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010112 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005421 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016198 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018701 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005477 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010767 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005421 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015359 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018701 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004139 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004404 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004404 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004197 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004159 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004197 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007386 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012703 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007910 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004717 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009111 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006151 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004324 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008195 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004747 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004801 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006845 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004324 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008195 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004747 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012718 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013060 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014603 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017448 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009111 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006151 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012718 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013060 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014603 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017448 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006845 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004801 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012703 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007910 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007386 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004717 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007628 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.004061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6627 %
Double Excitation Contribution (+/-): 0.3096 % / 2.0277 %
||T1||/||T2|| : 6.4641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.681434 |
| 7 6 | 1 1 | 30 | | -0.681434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.098331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030576
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= 1.060458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975698 26.550087
2 1.030565 28.043103
3 1.060560 28.859318
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= 1.060560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975694 26.549996
2 1.030565 28.043108
3 1.060560 28.859319
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.101305963366855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5403 %
Double Excitation Contribution (+/-): 0.4361 % / 83.0236 %
||T1||/||T2|| : 0.4452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.285146 |
| 7 6 | 1 1 | 30 | | 0.285146 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.779143 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302602 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.081339
Printed all double excitations greater than 0.182713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.2579 % / 0.7686 %
||T1||/||T2|| : 9.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.675294 |
| 7 6 | 1 1 | 30 | | 0.675294 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006112 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005688 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005706 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005511 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005200 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006112 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005511 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005200 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005706 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006569 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004690 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006251 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005688 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006251 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006569 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004690 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004125 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004420 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004093 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004093 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005892 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005892 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007494 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011377 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013798 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015298 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005931 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010216 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007343 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010084 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005468 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011377 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013798 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010749 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004070 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016146 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007494 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005931 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010216 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007343 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010084 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005417 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016146 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018636 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005468 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010749 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004070 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005417 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015298 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018636 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004399 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004399 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004188 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004150 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004188 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007371 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012664 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007902 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009078 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006144 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004319 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008185 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004744 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004788 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006831 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004319 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008185 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004744 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012686 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013032 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014579 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017423 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009078 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006144 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012686 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013032 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014579 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017423 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006831 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004788 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012664 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007902 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007371 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007592 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.004053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5731 %
Double Excitation Contribution (+/-): 0.3084 % / 2.1186 %
||T1||/||T2|| : 6.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.681082 |
| 7 6 | 1 1 | 30 | | -0.681082 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.102021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031157
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= 1.030565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976669 26.576502
2 1.030539 28.042403
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.131327066009646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9233 %
Double Excitation Contribution (+/-): 0.4348 % / 82.6418 %
||T1||/||T2|| : 0.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.288423 |
| 7 6 | 1 1 | 30 | | 0.288423 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.777027 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302168 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.082276
Printed all double excitations greater than 0.182293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9746 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7678 %
||T1||/||T2|| : 9.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.675306 |
| 7 6 | 1 1 | 30 | | 0.675306 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006111 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005679 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005704 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005507 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005199 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006111 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005507 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005199 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005704 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006565 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004689 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006249 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005679 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006249 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006565 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004689 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004123 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004419 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004092 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004092 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005889 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005889 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007492 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011365 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013787 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015283 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005924 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010208 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007338 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010078 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005466 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011365 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013787 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010744 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004067 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016134 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007492 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005924 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010208 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007338 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010078 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005415 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016134 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018620 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005466 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010744 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004067 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005415 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015283 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018620 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004398 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004398 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004187 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004148 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004187 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007367 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012655 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007899 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009069 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006141 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004317 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008182 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004743 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004785 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006827 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004317 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008182 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004743 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012678 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013025 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014572 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017416 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009069 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006141 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012678 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013025 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014572 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017416 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006827 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004785 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012655 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007899 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007367 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007581 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.004050
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.978380 26.623085
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.978380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.978335 26.621861
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.183531019607926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6198 %
Double Excitation Contribution (+/-): 0.4326 % / 81.9476 %
||T1||/||T2|| : 0.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.294279 |
| 7 6 | 1 1 | 30 | | 0.294279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.773204 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.301330 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.301330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.083952
Printed all double excitations greater than 0.181527
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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= 0.995482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8840521449 24.0562825766
2 0.8861449888 24.1132317558
3 0.9935253584 27.0352002493
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.277814304117896
@@ 5 2 -198.275721460226663
@@ 5 3 -198.168341090636460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution : 3.9338 %
||T1||/||T2|| : 4.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.480528 |
| 3 7 | 1 1 | 90 | | 0.480528 |
| 5 1 | 1 3 | 29 | | 0.664236 |
| 5 1 | 2 3 | 30 | | -0.211833 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057218 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044190 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1188 %
Double Excitation Contribution : 3.8812 %
||T1||/||T2|| : 4.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.690658 |
| 3 7 | 1 1 | 90 | | 0.690658 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2241 %
Double Excitation Contribution : 4.7759 %
||T1||/||T2|| : 4.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.469425 |
| 3 7 | 1 1 | 90 | | -0.469425 |
| 5 1 | 1 3 | 29 | | 0.690138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066881 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043708
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= 0.993525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884050 24.056238
2 0.886142 24.113159
3 0.993523 27.035145
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.168343129171404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution : 3.9338 %
||T1||/||T2|| : 4.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.480540 |
| 3 7 | 1 1 | 90 | | 0.480540 |
| 5 1 | 1 3 | 29 | | 0.664218 |
| 5 1 | 2 3 | 30 | | -0.211834 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057216 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044191 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1188 %
Double Excitation Contribution : 3.8812 %
||T1||/||T2|| : 4.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.690658 |
| 3 7 | 1 1 | 90 | | 0.690658 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2241 %
Double Excitation Contribution : 4.7759 %
||T1||/||T2|| : 4.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.469420 |
| 3 7 | 1 1 | 90 | | -0.469420 |
| 5 1 | 1 3 | 29 | | 0.690145 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066882 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043708
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= 0.886142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884009 24.055113
2 0.886056 24.110801
Converged root to diff. 0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.275810806467263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0819 %
Double Excitation Contribution : 3.9181 %
||T1||/||T2|| : 4.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.481224 |
| 3 7 | 1 1 | 90 | | 0.481224 |
| 5 1 | 1 3 | 29 | | 0.663426 |
| 5 1 | 2 3 | 30 | | -0.211629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057040 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044094 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1383 %
Double Excitation Contribution : 3.8617 %
||T1||/||T2|| : 4.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.690731 |
| 3 7 | 1 1 | 90 | | 0.690731 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064530 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040564 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064530 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039302
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884009 24.055100
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.277857768788579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0822 %
Double Excitation Contribution : 3.9178 %
||T1||/||T2|| : 4.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.481229 |
| 3 7 | 1 1 | 90 | | 0.481229 |
| 5 1 | 1 3 | 29 | | 0.663420 |
| 5 1 | 2 3 | 30 | | -0.211634 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057038 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044089 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039587
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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= 0.863132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7904634114 21.5096035917
2 0.8307386710 22.6055491534
3 0.8646129137 23.5273141887
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.371403037612851
@@ 5 2 -198.331127778064570
@@ 5 3 -198.297253535279907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.1878 % / 0.6538 %
||T1||/||T2|| : 10.8544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899651 |
| 5 1 | 2 3 | 30 | | -0.401926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 |
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 |
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010835 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006792 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010835 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006792 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 |
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 |
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 |
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 |
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 |
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 |
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.3516 % / 0.6449 %
||T1||/||T2|| : 9.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.686317 |
| 3 7 | 1 1 | 90 | | 0.686317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009129 |
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009129 |
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 |
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 |
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 |
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 |
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 |
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 |
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 |
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 |
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 |
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 |
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 |
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 |
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 |
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 |
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 |
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 |
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 |
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 |
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 |
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 |
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 |
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 |
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 |
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 |
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 |
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 |
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 |
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 |
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 |
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004414 |
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 |
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 |
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 |
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 |
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 |
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 |
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 |
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 |
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 |
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 |
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 |
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 |
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004414 |
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 |
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8651 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.698043 |
| 3 7 | 1 1 | 90 | | 0.698043 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
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= 0.864613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790463 21.509605
2 0.830742 22.605632
3 0.864616 23.527402
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.297250325531763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.1878 % / 0.6538 %
||T1||/||T2|| : 10.8544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899652 |
| 5 1 | 2 3 | 30 | | -0.401926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006490 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 |
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 |
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010834 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006791 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010834 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006791 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 |
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 |
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 |
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 |
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 |
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 |
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.3516 % / 0.6449 %
||T1||/||T2|| : 9.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.686317 |
| 3 7 | 1 1 | 90 | | 0.686317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009128 |
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009128 |
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 |
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 |
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 |
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 |
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 |
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 |
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 |
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 |
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 |
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 |
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 |
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 |
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 |
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 |
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 |
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 |
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 |
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 |
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 |
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 |
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 |
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 |
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 |
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 |
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 |
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 |
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 |
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 |
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 |
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004413 |
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 |
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 |
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 |
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 |
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 |
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 |
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 |
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 |
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 |
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 |
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 |
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 |
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004413 |
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 |
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8651 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.698043 |
| 3 7 | 1 1 | 90 | | 0.698043 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
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= 0.830742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790482 21.510113
2 0.830707 22.604699
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.331159003673605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1589 %
Double Excitation Contribution (+/-): 0.1876 % / 0.6534 %
||T1||/||T2|| : 10.8580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899645 |
| 5 1 | 2 3 | 30 | | -0.401906 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006552 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008333 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003699 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006313 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006313 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005037 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004483 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008651 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005777 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005777 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015148 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013681 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006238 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004727 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007054 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004179 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011325 |
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004097 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011325 |
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004097 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017970 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009767 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005247 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005247 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006739 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009578 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008323 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004789 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004635 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008985 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011427 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004748 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004547 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005355 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003674 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004789 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004635 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008985 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011427 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004748 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004547 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005355 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003674 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011166 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004935 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005894 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003735 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005894 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003735 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010936 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005264 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010831 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014940 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006789 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005264 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010831 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014940 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006789 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008143 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006988 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005073 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008046 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006172 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005632 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004470 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005057 |
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003738 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006449 |
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003738 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006719 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008870 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005949 |
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004248 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005871 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005269 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005269 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008143 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006988 |
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003738 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005073 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008046 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006172 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005632 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004470 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005057 |
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003738 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006449 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006719 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008870 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005949 |
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004248 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005269 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005871 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0047 %
Double Excitation Contribution (+/-): 0.3511 % / 0.6442 %
||T1||/||T2|| : 9.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.686317 |
| 3 7 | 1 1 | 90 | | 0.686317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009125 |
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009125 |
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005667 |
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005667 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016116 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016116 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017028 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017028 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008330 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005831 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006592 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008330 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005831 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006592 |
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004473 |
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006142 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007026 |
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004473 |
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006142 |
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004968 |
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004968 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004083 |
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004745 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006163 |
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008614 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006955 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007465 |
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011615 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015451 |
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004467 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006011 |
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008652 |
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005654 |
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007199 |
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005549 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004755 |
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004639 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019650 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004083 |
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004745 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006163 |
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008614 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006955 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007465 |
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018783 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006300 |
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007199 |
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005549 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004467 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006011 |
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008652 |
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005654 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004755 |
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004639 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015451 |
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019650 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005111 |
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004140 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012928 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017710 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007347 |
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005426 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004190 |
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005626 |
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007311 |
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004931 |
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004931 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006895 |
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005270 |
| 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003991 |
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005557 |
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005557 |
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006888 |
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004281 |
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004652 |
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004652 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004411 |
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004299 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005111 |
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004140 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012928 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017710 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007347 |
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005426 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004190 |
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005626 |
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004931 |
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007311 |
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004931 |
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005557 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006895 |
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005270 |
| 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003991 |
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005557 |
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004652 |
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006888 |
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004281 |
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004652 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004411 |
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004299 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007026 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018783 |
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006300 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.003991
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790507 21.510783
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.371359682192463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.1874 % / 0.6528 %
||T1||/||T2|| : 10.8631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899667 |
| 5 1 | 2 3 | 30 | | -0.401866 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006549 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008328 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006488 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003698 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006310 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006310 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005035 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004482 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008650 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006043 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005774 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005774 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015136 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013675 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006233 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004725 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007052 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004178 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011317 |
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004096 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011317 |
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004096 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017962 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009762 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005244 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005244 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006736 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009573 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008321 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004779 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004634 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008976 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011417 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004747 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004543 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005351 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003673 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004779 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004634 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004563 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008976 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011417 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004747 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004543 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005351 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003673 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003789 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011157 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004931 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005891 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003733 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005891 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003733 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010930 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004809 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005259 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010823 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014934 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006787 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005259 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010823 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014934 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006787 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008136 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006984 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005065 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008039 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006166 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005630 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004468 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005053 |
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003736 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006445 |
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003736 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006712 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008866 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005946 |
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004246 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005866 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005265 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005265 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008136 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006984 |
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003736 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005065 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008039 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006166 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005630 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004468 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005053 |
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003736 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006445 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006712 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008866 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005946 |
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004246 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005265 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005866 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.003667
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.956653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7658599375 20.8401090107
2 0.8457708026 23.0145942642
3 0.9575351085 26.0558557317
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.396006511507210
@@ 6 2 -198.316095646379438
@@ 6 3 -198.204331340529222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6521 %
Double Excitation Contribution : 7.3479 %
||T1||/||T2|| : 3.5510
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 | 22 | | 0.896340 |
| 5 2 | 2 1 | 23 | | -0.314764 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5358 %
Double Excitation Contribution : 4.4642 %
||T1||/||T2|| : 4.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.956210 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042257
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= 0.957535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765861 20.840149
2 0.845771 23.014587
3 0.957536 26.055890
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.204330085803804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6521 %
Double Excitation Contribution : 7.3479 %
||T1||/||T2|| : 3.5510
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 | 22 | | 0.896340 |
| 5 2 | 2 1 | 23 | | -0.314764 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5358 %
Double Excitation Contribution : 4.4642 %
||T1||/||T2|| : 4.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.956210 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042257
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= 0.845771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765747 20.837029
2 0.845843 23.016560
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.316023417613309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7359 %
Double Excitation Contribution : 4.2641 %
||T1||/||T2|| : 4.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043812 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054021 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055055 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051370 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043650 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066009 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6939 %
Double Excitation Contribution : 7.3061 %
||T1||/||T2|| : 3.5619
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 | 22 | | 0.896611 |
| 5 2 | 2 1 | 23 | | -0.314679 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.104920 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063147 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062646 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095428 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060184 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.090979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054059
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765672 20.834986
Converged root to diff. 0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.396194764196878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7511 %
Double Excitation Contribution : 4.2489 %
||T1||/||T2|| : 4.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966782 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043726 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.053952 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054920 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051234 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043515 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065836 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041226
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.946397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7468872323 20.3238354406
2 0.7976335924 21.7047141416
3 0.9478823386 25.7931905020
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.414979216685083
@@ 6 2 -198.364232856618941
@@ 6 3 -198.213984110402265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7024 %
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
||T1||/||T2|| : 8.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.976290 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3073 %
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
||T1||/||T2|| : 7.6209
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 | 22 | | 0.900391 |
| 5 2 | 2 1 | 23 | | -0.377644 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043680 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
||T1||/||T2|| : 8.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.976452 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
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= 0.947882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746891 20.323951
2 0.797635 21.704756
3 0.947886 25.793297
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.213980205463201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7024 %
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
||T1||/||T2|| : 8.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.976289 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3073 %
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
||T1||/||T2|| : 7.6209
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 | 22 | | 0.900391 |
| 5 2 | 2 1 | 23 | | -0.377644 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043681 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
||T1||/||T2|| : 8.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.976453 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
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= 0.797635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746714 20.319119
2 0.797716 21.706966
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.364150116367568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7116 %
Double Excitation Contribution (+/-): 0.3614 % / 0.9270 %
||T1||/||T2|| : 8.7531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.976388 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027371 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027577 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028658 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3206 %
Double Excitation Contribution (+/-): 0.2801 % / 1.3993 %
||T1||/||T2|| : 7.6516
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 | 22 | | 0.900548 |
| 5 2 | 2 1 | 23 | | -0.377410 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043362 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045197 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031262 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746661 20.317671
Converged root to diff. 0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.415205747375921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7143 %
Double Excitation Contribution (+/-): 0.3606 % / 0.9251 %
||T1||/||T2|| : 8.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.976407 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027350 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027539 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028618 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.956653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7658599375 20.8401090107
2 0.8457708026 23.0145942642
3 0.9575351085 26.0558557317
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.396006511507181
@@ 7 2 -198.316095646379438
@@ 7 3 -198.204331340529194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6521 %
Double Excitation Contribution : 7.3479 %
||T1||/||T2|| : 3.5510
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 | 25 | | 0.896340 |
| 5 3 | 2 1 | 26 | | -0.314764 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5358 %
Double Excitation Contribution : 4.4642 %
||T1||/||T2|| : 4.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.956210 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042257
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= 0.957535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765861 20.840149
2 0.845771 23.014587
3 0.957536 26.055890
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.204330085803804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966570 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6521 %
Double Excitation Contribution : 7.3479 %
||T1||/||T2|| : 3.5510
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 | 25 | | 0.896340 |
| 5 3 | 2 1 | 26 | | -0.314764 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5358 %
Double Excitation Contribution : 4.4642 %
||T1||/||T2|| : 4.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.956210 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042257
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= 0.845771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765747 20.837029
2 0.845843 23.016560
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.316023417613309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7359 %
Double Excitation Contribution : 4.2641 %
||T1||/||T2|| : 4.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043812 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054021 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055055 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048864 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066009 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043650 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6939 %
Double Excitation Contribution : 7.3061 %
||T1||/||T2|| : 3.5619
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 | 25 | | 0.896611 |
| 5 3 | 2 1 | 26 | | -0.314679 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.104920 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063147 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062646 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095428 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060184 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.090979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054059
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765672 20.834986
Converged root to diff. 0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.396194764196878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7511 %
Double Excitation Contribution : 4.2489 %
||T1||/||T2|| : 4.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966782 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043726 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.053952 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054920 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048702 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065836 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043515 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041226
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.946397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7468872323 20.3238354406
2 0.7976335924 21.7047141416
3 0.9478823386 25.7931905020
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.414979216685083
@@ 7 2 -198.364232856618941
@@ 7 3 -198.213984110402265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7024 %
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
||T1||/||T2|| : 8.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.976290 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3073 %
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
||T1||/||T2|| : 7.6209
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 | 25 | | 0.900391 |
| 5 3 | 2 1 | 26 | | -0.377644 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043680 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
||T1||/||T2|| : 8.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.976452 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
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= 0.947882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746891 20.323951
2 0.797635 21.704756
3 0.947886 25.793297
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.213980205463201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7024 %
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
||T1||/||T2|| : 8.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.976289 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3073 %
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
||T1||/||T2|| : 7.6209
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 | 25 | | 0.900391 |
| 5 3 | 2 1 | 26 | | -0.377644 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043681 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
||T1||/||T2|| : 8.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.976453 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
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= 0.797635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746714 20.319119
2 0.797716 21.706966
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.364150116367568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7116 %
Double Excitation Contribution (+/-): 0.3614 % / 0.9270 %
||T1||/||T2|| : 8.7531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.976388 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027371 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024977 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028658 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3206 %
Double Excitation Contribution (+/-): 0.2801 % / 1.3993 %
||T1||/||T2|| : 7.6516
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 | 25 | | 0.900548 |
| 5 3 | 2 1 | 26 | | -0.377410 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043362 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045197 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031262 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746661 20.317671
Converged root to diff. 0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.415205747375893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7143 %
Double Excitation Contribution (+/-): 0.3606 % / 0.9251 %
||T1||/||T2|| : 8.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.976407 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027350 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024939 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028618 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.390996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8865537814 24.1243555671
2 0.8873083854 24.1448893872
3 1.2480292723 33.9606040335
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.275312667668942
@@ 8 2 -198.274558063643298
@@ 8 3 -197.913837176732926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690348 |
| 3 6 | 1 1 | 30 | | 0.690348 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040938 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1759 %
Double Excitation Contribution : 3.8241 %
||T1||/||T2|| : 5.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.690558 |
| 3 6 | 1 1 | 30 | | 0.690558 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040179 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8994 %
Double Excitation Contribution : 99.1006 %
||T1||/||T2|| : 0.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.027138 |
| 3 6 | 1 1 | 30 | | 0.027138 |
| 6 3 | 1 1 | 17 | | -0.060398 |
| 7 2 | 1 1 | 10 | | 0.060398 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602765 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.235521 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243415 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602765 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243415 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.235521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.018967
Printed all double excitations greater than 0.199099
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= 1.248029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886390 24.119898
2 0.887138 24.140265
3 1.251408 34.052536
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= 1.251408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886395 24.120046
2 0.887144 24.140424
3 1.251331 34.050459
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.910535084728053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0688 %
Double Excitation Contribution : 3.9312 %
||T1||/||T2|| : 4.9434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690468 |
| 3 6 | 1 1 | 30 | | 0.690468 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040704 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2063 %
Double Excitation Contribution : 3.7937 %
||T1||/||T2|| : 5.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.690673 |
| 3 6 | 1 1 | 30 | | 0.690673 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039949 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9272 %
Double Excitation Contribution : 99.0728 %
||T1||/||T2|| : 0.0967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.026655 |
| 3 6 | 1 1 | 30 | | 0.026655 |
| 6 3 | 1 1 | 17 | | -0.061736 |
| 7 2 | 1 1 | 10 | | 0.061736 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602425 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.236410 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243933 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602425 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243933 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.236410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.019259
Printed all double excitations greater than 0.199071
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= 0.887144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886056 24.110814
2 0.886794 24.130905
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= 0.886794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886056 24.110802
2 0.886794 24.130892
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.275072449057063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1381 %
Double Excitation Contribution : 3.8619 %
||T1||/||T2|| : 4.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690730 |
| 3 6 | 1 1 | 30 | | 0.690730 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2726 %
Double Excitation Contribution : 3.7274 %
||T1||/||T2|| : 5.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.690921 |
| 3 6 | 1 1 | 30 | | 0.690921 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039446 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038613
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886055 24.110776
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.275811696840634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1381 %
Double Excitation Contribution : 3.8619 %
||T1||/||T2|| : 4.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690730 |
| 3 6 | 1 1 | 30 | | 0.690730 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039303
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.390229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8651897933 23.5430118796
2 0.8882375529 24.1701733214
3 1.2484731616 33.9726828748
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.296676655734188
@@ 8 2 -198.273628896129139
@@ 8 3 -197.913393287468438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7937 %
Double Excitation Contribution (+/-): 0.3175 % / 0.8888 %
||T1||/||T2|| : 9.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697908 |
| 3 6 | 1 1 | 30 | | 0.697908 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009490 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009490 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005596 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005596 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019595 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019595 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006178 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005682 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006178 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005682 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015582 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015582 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007712 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008995 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007712 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008995 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006516 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008783 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008783 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006516 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007243 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007243 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014750 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004505 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008812 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006607 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007246 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012041 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006607 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007246 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007160 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008812 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004601 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012041 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005125 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004601 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007964 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007964 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005125 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005164 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015092 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016750 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008902 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005261 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005974 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006290 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005722 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006509 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005523 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006300 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008064 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005920 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004989 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005699 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007718 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004911 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005895 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006428 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005665 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007839 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005737 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005164 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015092 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016750 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008902 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005974 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005261 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006290 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006509 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005523 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005722 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008064 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005920 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004989 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006300 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007718 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004911 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005895 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005699 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006428 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005665 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005737 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007160 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013436 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014750 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016507 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004505 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005313 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010213 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006832 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007894 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006047 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013436 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007687 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004948 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005155 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015668 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005313 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010213 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006832 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007894 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005281 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015668 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019932 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006047 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007687 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004948 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005281 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016507 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019932 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.004393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6442 %
Double Excitation Contribution (+/-): 0.3731 % / 0.9827 %
||T1||/||T2|| : 8.5299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.699278 |
| 3 6 | 1 1 | 30 | | 0.699281 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009476 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009475 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005528 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005528 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019821 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019821 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006759 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006412 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006759 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006412 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015806 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015806 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008149 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009778 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008148 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009778 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006690 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009116 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009116 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006690 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007786 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007786 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015804 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005236 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008969 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007199 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007187 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014948 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007199 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007187 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007308 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008969 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005270 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014947 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005275 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005270 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009432 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009432 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005275 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005026 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015254 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016804 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.006060 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006527 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005786 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006641 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005786 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005206 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008773 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006311 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005206 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005815 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007080 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005815 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014368 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010377 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011983 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010845 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006631 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006753 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.005010 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005026 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015253 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016803 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006060 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006527 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006641 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005786 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005786 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008773 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006311 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005206 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005206 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007079 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005815 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005815 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010378 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006753 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010845 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007308 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013415 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015804 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016869 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005236 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005243 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010477 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006737 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007823 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006077 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013415 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007686 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005075 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005227 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018931 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005243 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010477 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006737 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007822 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005382 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018931 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020466 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006077 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007686 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005075 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005382 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016870 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020467 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.004657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2683 %
Double Excitation Contribution (+/-): 0.3551 % / 97.3766 %
||T1||/||T2|| : 0.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.044758 |
| 3 6 | 1 1 | 30 | | -0.044730 |
| 6 3 | 1 1 | 17 | | -0.095625 |
| 7 2 | 1 1 | 10 | | -0.095650 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.409477 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.440763 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.220575 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.409455 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.441091 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.220739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.030121
Printed all double excitations greater than 0.197719
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= 1.248473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865007 23.538034
2 0.888074 24.165723
3 1.211616 32.969744
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= 1.211616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864964 23.536880
2 0.888034 24.164637
3 1.213093 33.009951
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= 1.213093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864968 23.536987
2 0.888038 24.164749
3 1.213035 33.008357
Converged root to diff. 0.000059 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.948831629593428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8051 %
Double Excitation Contribution (+/-): 0.3145 % / 0.8804 %
||T1||/||T2|| : 9.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697961 |
| 3 6 | 1 1 | 30 | | 0.697958 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009469 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009469 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005590 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005590 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019535 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019535 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006145 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005652 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006145 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005652 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015505 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015506 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007646 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008930 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007646 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008930 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006485 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008749 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008749 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006485 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007211 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007211 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014593 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004507 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008791 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006588 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007226 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011958 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006587 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007226 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007149 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008791 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004584 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011958 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005126 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004584 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007895 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007895 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005126 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005152 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004381 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015010 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016689 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008810 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005217 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005928 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006279 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005710 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006473 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005511 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006290 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008024 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005877 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004981 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005684 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007655 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004876 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005878 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006298 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005599 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007820 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005724 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005152 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004381 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015010 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016689 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008811 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005928 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005218 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006279 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006473 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005511 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005710 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008024 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005877 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004981 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006290 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007655 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004876 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005878 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005684 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006298 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005599 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005724 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007149 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013329 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014593 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016381 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004507 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005260 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010141 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006796 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007852 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006026 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013329 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007672 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004912 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005157 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015558 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005260 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010141 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006796 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007852 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005272 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015558 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019796 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006026 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007672 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004912 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005272 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016381 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019796 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.004372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3683 % / 0.9722 %
||T1||/||T2|| : 8.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.699345 |
| 3 6 | 1 1 | 30 | | 0.699343 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009455 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009455 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005524 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005524 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019755 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019755 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006728 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006382 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006728 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006381 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015723 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015723 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008082 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009710 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008083 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009710 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006660 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009083 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009083 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006660 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007752 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007752 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015630 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005238 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008946 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007177 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007167 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014856 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007177 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007167 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007297 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008946 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005252 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014856 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005276 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005252 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009354 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009354 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005276 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005014 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015166 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016740 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005938 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006517 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005775 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006604 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005775 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005198 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008722 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006262 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005198 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005805 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007009 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005805 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014013 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010124 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011809 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010715 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006526 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006676 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004955 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005014 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015166 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016740 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005937 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006517 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006604 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005775 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005775 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008722 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006262 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005198 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005198 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007009 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005805 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005805 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010124 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006675 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010715 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007297 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013307 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015630 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016733 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005238 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005186 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010399 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006702 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007781 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006057 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013307 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007671 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005038 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005229 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018809 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005185 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010399 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006702 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007781 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005374 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018809 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020320 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006057 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007671 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005038 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005374 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016733 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020320 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.004631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0987 %
Double Excitation Contribution (+/-): 29.6435 % / 70.2577 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.018910 |
| 2 7 | 2 1 | 38 | | -0.009967 |
| 3 6 | 1 1 | 30 | | -0.018910 |
| 3 6 | 2 1 | 31 | | 0.009967 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.466820 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.509256 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.243803 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.262048 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.509256 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.262048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.006284
Printed all double excitations greater than 0.199901
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= 0.888038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864638 23.527990
2 0.887742 24.156681
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= 0.887742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864637 23.527972
2 0.887741 24.156662
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.274125426514189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8241 %
Double Excitation Contribution (+/-): 0.3097 % / 0.8661 %
||T1||/||T2|| : 9.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698035 |
| 3 6 | 1 1 | 30 | | 0.698035 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009440 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009440 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005583 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005583 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019431 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019431 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006091 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005602 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006091 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005602 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015370 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015370 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007535 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008818 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007535 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008818 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006443 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008703 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008703 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006443 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007165 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007165 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014325 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008760 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006559 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007196 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011820 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006559 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007196 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007134 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008760 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004560 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011820 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005127 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004560 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007779 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007779 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005127 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005135 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004364 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014869 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016588 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008641 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005137 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005841 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005693 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006420 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005493 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007945 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005805 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005659 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007528 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004813 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005852 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006066 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005472 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007789 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005705 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005135 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004364 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014869 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016588 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008641 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005841 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005137 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006420 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005493 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005693 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007945 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005805 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007528 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004813 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005852 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005659 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006066 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005472 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005705 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007134 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013162 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014325 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016159 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005172 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010017 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007791 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005992 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013162 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004857 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005161 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015381 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005172 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010017 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006747 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007791 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005257 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015381 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019554 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005992 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007641 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004857 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005257 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016159 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019554 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.004337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6843 %
Double Excitation Contribution (+/-): 0.3607 % / 0.9550 %
||T1||/||T2|| : 8.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.699441 |
| 3 6 | 1 1 | 30 | | 0.699441 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009426 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009426 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005517 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005517 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019645 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019645 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006673 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006329 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006673 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006329 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015581 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015581 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007969 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009592 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007969 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009592 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006617 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009037 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009037 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006617 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007701 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007701 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015345 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005242 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008913 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007145 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007138 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014707 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007145 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007138 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007280 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008913 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005225 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014707 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005277 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005225 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009232 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009232 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005277 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005000 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015020 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016634 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005705 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006501 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005757 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006547 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005757 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005184 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008631 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006184 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005184 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005789 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006887 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005789 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.013480 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.009719 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011541 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010489 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006348 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006511 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004865 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005000 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015020 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016634 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005705 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006501 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006547 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005757 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005757 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008631 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006184 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005184 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005184 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.006887 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005789 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005789 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.009719 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006511 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010489 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007280 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013138 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015345 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016508 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005242 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005093 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010270 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006651 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007718 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006025 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013138 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007642 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004980 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005233 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018614 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005093 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010270 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006651 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007718 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005358 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018614 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020073 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006025 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007642 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004980 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005358 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016508 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020073 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.004588
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864616 23.527389
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.297250803453466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8252 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8654 %
||T1||/||T2|| : 9.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698041 |
| 3 6 | 1 1 | 30 | | 0.698041 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009437 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009437 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005582 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005582 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019425 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019425 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006087 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005599 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006087 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005599 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015364 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015364 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007530 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008813 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007530 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008813 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006438 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008698 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008698 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006438 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007160 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007160 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014313 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008757 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006557 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007194 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011812 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006557 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007194 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007132 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008757 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004559 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011812 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005128 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004559 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007773 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007773 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005128 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005134 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004363 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014862 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008633 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005134 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005838 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005692 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006415 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005492 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006273 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007944 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005800 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005657 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007527 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004811 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005849 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006059 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005467 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007786 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005703 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005134 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004363 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014862 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016583 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008633 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005838 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005134 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006415 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005492 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005692 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007944 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005800 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006273 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007527 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004811 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005849 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005657 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006059 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005467 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005703 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007132 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013150 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014313 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016150 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005167 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010011 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006741 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007785 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005989 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013150 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007640 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004853 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005162 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015369 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005167 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010011 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006741 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007785 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005256 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015369 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019546 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005989 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007640 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004853 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005256 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016150 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019546 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004336
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6219987271
Total MP2 energy: -199.1435299566
Total CC2 energy: -199.1464496707
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0563139 | 28.74376 | 231834.105 | 97.34 |
| ^1Ag | 2 | 1.1252437 | 30.61944 | 246962.453 | 96.35 |
| ^1Ag | 3 | 1.1682559 | 31.78986 | 256402.520 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9803678 | 26.67716 | 215165.850 | 99.33 |
| ^3Ag | 2 | 1.0277938 | 27.96769 | 225574.656 | 99.11 |
| ^3Ag | 3 | 1.1216013 | 30.52033 | 246163.040 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 |
| ^1B3u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 |
| ^1B3u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 |
| ^3B3u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 |
| ^3B3u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 |
| ^1B2u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 |
| ^1B2u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 |
| ^3B2u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 |
| ^3B2u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0526959 | 28.64531 | 231040.034 | 97.21 |
| ^1B1g | 2 | 1.0563141 | 28.74377 | 231834.152 | 97.00 |
| ^1B1g | 3 | 1.2441579 | 33.85526 | 273061.092 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0277935 | 27.96768 | 225574.604 | 99.11 |
| ^3B1g | 2 | 1.0537256 | 28.67333 | 231266.029 | 98.96 |
| ^3B1g | 3 | 1.2319560 | 33.52323 | 270383.083 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8797997 | 23.94057 | 193093.720 | 96.98 |
| ^1B1u | 2 | 0.8827277 | 24.02024 | 193736.344 | 97.04 |
| ^1B1u | 3 | 0.9911322 | 26.97008 | 217528.366 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7967762 | 21.68138 | 174872.165 | 99.36 |
| ^3B1u | 2 | 0.8281528 | 22.53518 | 181758.531 | 99.16 |
| ^3B1u | 3 | 0.8613041 | 23.43728 | 189034.401 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 |
| ^1B2g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 |
| ^1B2g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 |
| ^3B2g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 |
| ^3B2g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 |
| ^1B3g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 |
| ^1B3g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 |
| ^3B3g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 |
| ^3B3g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8827275 | 24.02024 | 193736.290 | 97.04 |
| ^1Au | 2 | 0.8835504 | 24.04263 | 193916.888 | 97.16 |
| ^1Au | 3 | 1.4173413 | 38.56782 | 311070.453 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8613053 | 23.43731 | 189034.672 | 99.02 |
| ^3Au | 2 | 0.8846532 | 24.07264 | 194158.934 | 98.92 |
| ^3Au | 3 | 1.4043202 | 38.21350 | 308212.648 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0901357564
2 ^1Ag -198.0212059275
3 ^1Ag -197.9781938173
1 ^3Ag -198.1660819154
2 ^3Ag -198.1186559036
3 ^3Ag -198.0248483229
1 ^1B3u -198.6440727720
2 ^1B3u -198.2607759628
3 ^1B3u -198.0146282700
1 ^3B3u -198.7043301325
2 ^3B3u -198.2850355771
3 ^3B3u -198.0469527247
1 ^1B2u -198.6440727720
2 ^1B2u -198.2607759628
3 ^1B2u -198.0146282700
1 ^3B2u -198.7043301325
2 ^3B2u -198.2850355771
3 ^3B2u -198.0469527247
1 ^1B1g -198.0937538070
2 ^1B1g -198.0901355413
3 ^1B1g -197.9022917795
1 ^3B1g -198.1186561403
2 ^3B1g -198.0927241001
3 ^3B1g -197.9144936870
1 ^1B1u -198.2666499407
2 ^1B1u -198.2637219296
3 ^1B1u -198.1553174972
1 ^3B1u -198.3496734526
2 ^3B1u -198.3182968590
3 ^3B1u -198.2851455578
1 ^1B2g -198.3848786620
2 ^1B2g -198.2908210375
3 ^1B2g -198.1920315321
1 ^3B2g -198.4039068810
2 ^3B2g -198.3432651588
3 ^3B2g -198.2010392619
1 ^1B3g -198.3848786620
2 ^1B3g -198.2908210375
3 ^1B3g -198.1920315321
1 ^3B3g -198.4039068810
2 ^3B3g -198.3432651588
3 ^3B3g -198.2010392619
1 ^1Au -198.2637221741
2 ^1Au -198.2628993115
3 ^1Au -197.7291083850
1 ^3Au -198.2851443243
2 ^3Au -198.2617964686
3 ^3Au -197.7421295029
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1464496707
Total CCSD energy: -199.1497710997
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0555820 | 28.72385 | 231673.471 | 96.08 |
| ^1Ag | 2 | 1.1225180 | 30.54527 | 246364.223 | 90.24 |
| ^1Ag | 3 | 1.1710619 | 31.86622 | 257018.374 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9796658 | 26.65806 | 215011.793 | 99.34 |
| ^3Ag | 2 | 1.0289239 | 27.99844 | 225822.702 | 99.14 |
| ^3Ag | 3 | 1.1213012 | 30.51216 | 246097.172 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 |
| ^1B3u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 |
| ^1B3u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 |
| ^3B3u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 |
| ^3B3u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 |
| ^1B2u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 |
| ^1B2u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 |
| ^3B2u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 |
| ^3B2u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0546413 | 28.69825 | 231467.005 | 97.05 |
| ^1B1g | 2 | 1.0555824 | 28.72386 | 231673.559 | 95.24 |
| ^1B1g | 3 | 1.1942413 | 32.49696 | 262105.670 | 3.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0289229 | 27.99842 | 225822.468 | 99.14 |
| ^3B1g | 2 | 1.0520044 | 28.62649 | 230888.267 | 98.36 |
| ^3B1g | 3 | 1.1626987 | 31.63864 | 255182.857 | 14.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8829065 | 24.02511 | 193775.588 | 96.70 |
| ^1B1u | 2 | 0.8848609 | 24.07829 | 194204.524 | 96.81 |
| ^1B1u | 3 | 0.9954818 | 27.08844 | 218483.000 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7903838 | 21.50744 | 173469.195 | 99.26 |
| ^3B1u | 2 | 0.8286615 | 22.54903 | 181870.167 | 99.18 |
| ^3B1u | 3 | 0.8631317 | 23.48701 | 189435.515 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 |
| ^1B2g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 |
| ^1B2g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 |
| ^3B2g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 |
| ^3B2g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 |
| ^1B3g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 |
| ^1B3g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 |
| ^3B3g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 |
| ^3B3g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8848607 | 24.07829 | 194204.484 | 96.81 |
| ^1Au | 2 | 0.8856112 | 24.09871 | 194369.182 | 96.94 |
| ^1Au | 3 | 1.3909962 | 37.85093 | 305288.376 | 16.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8631312 | 23.48699 | 189435.401 | 99.04 |
| ^3Au | 2 | 0.8864886 | 24.12258 | 194561.766 | 98.94 |
| ^3Au | 3 | 1.3902292 | 37.83006 | 305120.029 | 70.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0941890872
2 ^1Ag -198.0272530941
3 ^1Ag -197.9787092099
1 ^3Ag -198.1701052774
2 ^3Ag -198.1208471517
3 ^3Ag -198.0284698701
1 ^1B3u -198.6469825891
2 ^1B3u -198.2610525239
3 ^1B3u -198.0141965089
1 ^3B3u -198.7092000635
2 ^3B3u -198.2863685294
3 ^3B3u -198.0479702436
1 ^1B2u -198.6469825891
2 ^1B2u -198.2610525239
3 ^1B2u -198.0141965089
1 ^3B2u -198.7092000635
2 ^3B2u -198.2863685294
3 ^3B2u -198.0479702436
1 ^1B1g -198.0951298153
2 ^1B1g -198.0941886838
3 ^1B1g -197.9555297847
1 ^3B1g -198.1208482179
2 ^3B1g -198.0977667374
3 ^3B1g -197.9870724408
1 ^1B1u -198.2668645500
2 ^1B1u -198.2649101727
3 ^1B1u -198.1542892943
1 ^3B1u -198.3593872832
2 ^3B1u -198.3211096383
3 ^3B1u -198.2866393781
1 ^1B2g -198.3849949708
2 ^1B2g -198.3012010568
3 ^1B2g -198.1931184745
1 ^3B2g -198.4046114360
2 ^3B2g -198.3505082776
3 ^3B2g -198.2033742064
1 ^1B3g -198.3849949708
2 ^1B3g -198.3012010568
3 ^1B3g -198.1931184745
1 ^3B3g -198.4046114360
2 ^3B3g -198.3505082776
3 ^3B3g -198.2033742064
1 ^1Au -198.2649103532
2 ^1Au -198.2641599343
3 ^1Au -197.7587748986
1 ^3Au -198.2866398949
2 ^3Au -198.2632824575
3 ^3Au -197.7595419423
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1497710997
Total CC3 energy: -199.1618664490
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0136892 | 27.58389 | 222479.066 | 19.93 |
| ^1Ag | 2 | 1.0344499 | 28.14881 | 227035.516 | 14.45 |
| ^1Ag | 3 | 1.0661151 | 29.01047 | 233985.218 | 88.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9819406 | 26.71996 | 215511.053 | 99.23 |
| ^3Ag | 2 | 1.0305384 | 28.04238 | 226177.034 | 98.97 |
| ^3Ag | 3 | 1.1212569 | 30.51095 | 246087.452 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 |
| ^1B3u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 |
| ^1B3u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 |
| ^3B3u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 |
| ^3B3u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 |
| ^1B2u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 |
| ^1B2u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 |
| ^3B2u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 |
| ^3B2u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0136833 | 27.58373 | 222477.773 | 13.56 |
| ^1B1g | 2 | 1.0560351 | 28.73618 | 231772.912 | 96.48 |
| ^1B1g | 3 | 1.0661150 | 29.01047 | 233985.201 | 83.79 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9783354 | 26.62186 | 214719.806 | 17.62 |
| ^3B1g | 2 | 1.0305394 | 28.04240 | 226177.249 | 98.97 |
| ^3B1g | 3 | 1.0605605 | 28.85932 | 232766.119 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8840087 | 24.05510 | 194017.477 | 96.08 |
| ^1B1u | 2 | 0.8860556 | 24.11080 | 194466.734 | 96.14 |
| ^1B1u | 3 | 0.9935233 | 27.03514 | 218053.162 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7905068 | 21.51078 | 173496.180 | 99.16 |
| ^3B1u | 2 | 0.8307074 | 22.60470 | 182319.209 | 99.00 |
| ^3B1u | 3 | 0.8646161 | 23.52740 | 189761.303 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 |
| ^1B2g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 |
| ^1B2g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 |
| ^3B2g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 |
| ^3B2g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 |
| ^1B3g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 |
| ^1B3g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 |
| ^3B3g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 |
| ^3B3g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8860548 | 24.11078 | 194466.538 | 96.14 |
| ^1Au | 2 | 0.8867940 | 24.13089 | 194628.784 | 96.27 |
| ^1Au | 3 | 1.2513314 | 34.05046 | 274635.487 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8646156 | 23.52739 | 189761.198 | 98.83 |
| ^3Au | 2 | 0.8877410 | 24.15666 | 194836.632 | 98.68 |
| ^3Au | 3 | 1.2130348 | 33.00836 | 266230.367 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1481772302
2 ^1Ag -198.1274165151
3 ^1Ag -198.0957513438
1 ^3Ag -198.1799258301
2 ^3Ag -198.1313280454
3 ^3Ag -198.0406095062
1 ^1B3u -198.6590331209
2 ^1B3u -198.2738922044
3 ^1B3u -198.0274387245
1 ^3B3u -198.7210092352
2 ^3B3u -198.2987355232
3 ^3B3u -198.0607887174
1 ^1B2u -198.6590331209
2 ^1B2u -198.2738922044
3 ^1B2u -198.0274387245
1 ^3B2u -198.7210092352
2 ^3B2u -198.2987355232
3 ^3B2u -198.0607887174
1 ^1B1g -198.1481831205
2 ^1B1g -198.1058313516
3 ^1B1g -198.0957514215
1 ^3B1g -198.1835310196
2 ^3B1g -198.1313270660
3 ^3B1g -198.1013059634
1 ^1B1u -198.2778577688
2 ^1B1u -198.2758108065
3 ^1B1u -198.1683431292
1 ^3B1u -198.3713596822
2 ^3B1u -198.3311590037
3 ^3B1u -198.2972503255
1 ^1B2g -198.3961947642
2 ^1B2g -198.3160234176
3 ^1B2g -198.2043300858
1 ^3B2g -198.4152057474
2 ^3B2g -198.3641501164
3 ^3B2g -198.2139802055
1 ^1B3g -198.3961947642
2 ^1B3g -198.3160234176
3 ^1B3g -198.2043300858
1 ^3B3g -198.4152057474
2 ^3B3g -198.3641501164
3 ^3B3g -198.2139802055
1 ^1Au -198.2758116968
2 ^1Au -198.2750724491
3 ^1Au -197.9105350847
1 ^3Au -198.2972508035
2 ^3Au -198.2741254265
3 ^3Au -197.9488316296
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19138.791 3713.039
Date and time (Linux) : Wed Oct 9 11:10:22 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 18 minutes 59 seconds
Total wall time used in DALTON: 1 hour 1 minute 53 seconds
Date and time (Linux) : Wed Oct 9 11:10:22 2019
Host name : nazare070.cluster
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