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BSE-PES/Data/diatomics/F2/TZ/f2_f2-16.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 10:07:28 2019
Host name : nazare073.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:07:28 2019
Host name : nazare073.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 -197.236112774 5.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975017
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.928137467 1.25D+00 -6.92D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968248
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.978869716 3.69D-01 -5.07D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980146
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.983524967 6.64D-02 -4.66D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976427
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.983758348 7.04D-03 -2.33D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977005
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.983760714 7.25D-04 -2.37D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976944
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.983760742 1.18D-04 -2.89D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976949
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.983760743 7.38D-06 -7.50D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976948
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.983760743 7.06D-07 -3.35D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.983760743195 7.06D-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 -26.37560867 -2.48144929 -1.00828192 0.69354527 0.81270022
1.83855101 2.70900716 3.41166679 4.79579348 6.57521600
7.94581045 8.67698395 9.19563705 11.99025811 14.22343803
22.02199682
2 B3u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
6.88834963 8.79390865 9.64040900
3 B2u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
6.88834963 8.79390865 9.64040900
4 B1g 1.83855101 6.57521600 8.67698395
5 B1u -26.37167299 -1.27424820 0.58909055 1.31237261 1.57216613
2.62791373 3.25633573 3.84585410 7.80946363 8.32064219
8.88922869 9.12025543 10.79322278 16.14875113 22.43977869
34.61663962
6 B2g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
8.53469971 9.70270353 11.69283309
7 B3g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
8.53469971 9.70270353 11.69283309
8 Au 2.62791373 8.88922869 9.12025543
E(LUMO) : 0.58909055 au (symmetry 5)
- E(HOMO) : -0.41775462 au (symmetry 7)
------------------------------------------
gap : 1.00684517 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: -197.983760743195
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.608760743195
@ Final gradient norm: 0.000000706408
Date and time (Linux) : Wed Oct 9 10:07:28 2019
Host name : nazare073.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 0.7032 -0.0261 0.0136 0.0430 0.0322 0.0000 -0.2221
2 F :s -0.0104 0.5841 0.3036 -0.1616 0.0772 0.0000 -1.1095
3 F :s 0.0055 -0.0052 -0.0169 -0.5041 0.0138 -0.0000 0.6389
4 F :s 0.0007 -0.1255 0.1837 1.9118 0.2268 -0.0000 -0.8953
5 F :pz -0.0078 -0.3792 0.6838 -0.1527 -0.0999 0.0000 0.4839
6 F :pz 0.0050 0.0721 -0.0491 -0.1020 -0.6716 -0.0000 -1.1710
7 F :pz 0.0027 0.1093 -0.1048 -0.0706 1.3163 -0.0000 0.7312
8 F :dxx 0.0007 -0.0038 0.0032 -0.0478 -0.0101 -0.0001 0.0805
9 F :dyy 0.0007 -0.0038 0.0032 -0.0478 -0.0101 0.0001 0.0805
10 F :dzz 0.0011 0.0152 -0.0155 -0.0592 0.0249 -0.0000 0.0830
11 F :dxx 0.0017 -0.0085 -0.0020 -0.3628 0.0221 -0.3049 0.7009
12 F :dyy 0.0017 -0.0085 -0.0020 -0.3628 0.0221 0.3049 0.7009
13 F :dzz 0.0009 0.0125 -0.0253 -0.3880 -0.0097 -0.0000 0.0701
14 F :fxxz -0.0002 0.0004 -0.0024 -0.0007 0.0495 0.0061 0.0635
15 F :fyyz -0.0002 0.0004 -0.0024 -0.0007 0.0495 -0.0061 0.0635
16 F :fzzz 0.0001 -0.0064 0.0039 0.0091 0.0484 -0.0000 0.0864
Orbital 8 9 10 11 12 13
1 F :s 0.6170 -0.3501 0.0000 0.3288 0.0000 0.2411
2 F :s 2.7197 -1.3937 0.0000 1.2674 0.0000 0.7525
3 F :s -0.6657 -0.0766 -0.0000 -0.4702 -0.0000 -0.5368
4 F :s 0.2088 0.7368 -0.0000 -0.0085 -0.0000 0.1259
5 F :pz 1.0528 1.9799 -0.0000 -0.5258 -0.0000 -0.1711
6 F :pz -1.8413 -3.2758 0.0000 1.3065 0.0000 -3.3615
7 F :pz 0.1887 -0.4654 -0.0000 -0.2652 -0.0000 0.4962
8 F :dxx -0.1040 0.0275 0.0583 0.1200 0.4034 -0.0550
9 F :dyy -0.1040 0.0275 -0.0583 0.1200 -0.4034 -0.0550
10 F :dzz -0.0869 0.0335 -0.0000 -0.5280 0.0000 -0.0558
11 F :dxx -0.4569 -0.1351 -0.0843 -0.3736 -0.1708 -0.2067
12 F :dyy -0.4569 -0.1351 0.0843 -0.3736 0.1708 -0.2067
13 F :dzz -0.8192 0.5294 -0.0000 0.0518 -0.0000 0.0128
14 F :fxxz 0.1208 0.1841 -0.3064 -0.1956 0.0498 0.5639
15 F :fyyz 0.1208 0.1841 0.3064 -0.1956 -0.0498 0.5639
16 F :fzzz 0.1344 0.3036 -0.0000 -0.1052 -0.0000 0.5647
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6862 -0.1539 0.1312 -2.4142 -0.0000 -0.4572 0.0186
2 F :px -0.0135 -0.8117 0.3472 3.9249 -0.0000 0.0148 3.1315
3 F :px -0.0984 0.8115 -0.1567 0.2491 0.0000 0.1954 -0.3846
4 F :dxz -0.0192 0.0141 0.0164 0.0246 -0.0000 -0.4227 -0.1477
5 F :dxz -0.0308 0.0351 0.6314 0.0562 0.0000 0.2732 0.0782
6 F :fxxx -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
7 F :fxyy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
8 F :fxzz 0.0076 0.0537 -0.0111 -0.3126 0.0000 0.3323 -0.4423
Orbital 8
1 F :px -0.2185
2 F :px 0.3217
3 F :px 0.0709
4 F :dxz 0.7249
5 F :dxz -0.3925
6 F :fxxx -0.1374
7 F :fxyy -0.1374
8 F :fxzz 0.2589
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6862 -0.1539 0.1312 -2.4142 0.0000 -0.4572 0.0186
2 F :py -0.0135 -0.8117 0.3472 3.9249 0.0000 0.0148 3.1315
3 F :py -0.0984 0.8115 -0.1567 0.2491 -0.0000 0.1954 -0.3846
4 F :dyz -0.0192 0.0141 0.0164 0.0246 0.0000 -0.4227 -0.1477
5 F :dyz -0.0308 0.0351 0.6314 0.0562 -0.0000 0.2732 0.0782
6 F :fxxy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
7 F :fyyy -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
8 F :fyzz 0.0076 0.0537 -0.0111 -0.3126 -0.0000 0.3323 -0.4423
Orbital 8
1 F :py -0.2185
2 F :py 0.3217
3 F :py 0.0709
4 F :dyz 0.7249
5 F :dyz -0.3925
6 F :fxxy -0.1374
7 F :fyyy -0.1374
8 F :fyzz 0.2589
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0001 -0.1166 0.8068
2 F :dxy 0.6098 0.1686 -0.3416
3 F :fxyz -0.0122 0.6128 0.0996
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7027 0.0038 -0.0499 0.0307 0.0136 0.0000 -0.1240
2 F :s -0.0131 0.6672 -0.4576 0.0892 -0.4409 0.0000 -0.2622
3 F :s 0.0045 -0.0013 0.0775 0.7202 -0.6463 0.0000 -1.0902
4 F :s -0.0011 0.1270 -5.2726 -9.2044 10.4924 -0.0000 2.8689
5 F :pz -0.0071 0.2929 0.0304 0.4794 0.6501 -0.0000 1.2450
6 F :pz 0.0099 -0.0263 0.2019 0.6751 -0.6814 0.0000 0.5260
7 F :pz 0.0034 -0.0641 2.8974 2.4576 -3.7938 0.0000 -0.4786
8 F :dxx 0.0007 0.0024 0.0040 0.0565 -0.0640 0.0033 -0.0929
9 F :dyy 0.0007 0.0024 0.0040 0.0565 -0.0640 -0.0033 -0.0929
10 F :dzz 0.0012 -0.0035 0.0083 0.0540 -0.0196 -0.0000 -0.0737
11 F :dxx 0.0014 0.0060 0.1013 0.5259 -0.6054 -0.4364 -0.5988
12 F :dyy 0.0014 0.0060 0.1013 0.5259 -0.6054 0.4364 -0.5988
13 F :dzz 0.0002 -0.0096 -0.1060 0.5170 -0.0310 0.0000 -1.5639
14 F :fxxz -0.0002 0.0002 0.0060 -0.0388 0.0234 0.0026 0.0707
15 F :fyyz -0.0002 0.0002 0.0060 -0.0388 0.0234 -0.0026 0.0707
16 F :fzzz -0.0005 0.0021 0.0248 -0.0165 -0.0365 -0.0000 0.0893
Orbital 8 9 10 11 12
1 F :s -0.4379 0.1986 0.0199 0.0000 0.0000
2 F :s -2.2350 0.9735 0.1373 0.0000 0.0000
3 F :s 1.2467 1.3051 -0.3488 0.0000 -0.0000
4 F :s -8.8180 -0.7898 1.6231 -0.0000 0.0000
5 F :pz 0.6427 1.3682 -1.6075 -0.0000 0.0000
6 F :pz -0.4181 -3.3973 3.0776 0.0000 -0.0000
7 F :pz 2.4889 -0.8310 -0.0414 0.0000 -0.0000
8 F :dxx 0.1255 0.1636 0.0564 0.4049 0.0955
9 F :dyy 0.1255 0.1636 0.0564 -0.4049 -0.0955
10 F :dzz 0.1166 0.0401 -0.0291 -0.0000 -0.0000
11 F :dxx 1.2725 0.3934 -0.3984 -0.2185 -0.2116
12 F :dyy 1.2725 0.3934 -0.3984 0.2185 0.2116
13 F :dzz 0.6516 1.7217 -0.2912 0.0000 0.0000
14 F :fxxz 0.0445 -0.1488 0.0864 -0.0903 0.4532
15 F :fyyz 0.0445 -0.1488 0.0864 0.0903 -0.4532
16 F :fzzz 0.0494 -0.2503 -0.4537 -0.0000 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7765 -0.2567 -0.9099 -2.5485 0.0000 -0.2548 -0.7971
2 F :px 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
3 F :px 0.1689 1.7464 -0.6695 0.2700 0.0000 0.7291 -0.1582
4 F :dxz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
5 F :dxz 0.0018 -0.0966 1.4320 -1.0341 0.0000 -1.1420 -1.2406
6 F :fxxx 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
7 F :fxyy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
8 F :fxzz 0.0010 0.0692 -0.1531 -0.3280 -0.0000 0.6346 -0.2639
Orbital 8
1 F :px 0.5440
2 F :px -1.5040
3 F :px -0.3216
4 F :dxz 0.6073
5 F :dxz 1.1155
6 F :fxxx 0.1570
7 F :fxyy 0.1570
8 F :fxzz -0.7855
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7765 -0.2567 -0.9099 -2.5485 -0.0000 -0.2548 -0.7971
2 F :py 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
3 F :py 0.1689 1.7464 -0.6695 0.2700 -0.0000 0.7291 -0.1582
4 F :dyz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
5 F :dyz 0.0018 -0.0966 1.4320 -1.0341 -0.0000 -1.1420 -1.2406
6 F :fxxy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
7 F :fyyy 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
8 F :fyzz 0.0010 0.0692 -0.1531 -0.3280 0.0000 0.6346 -0.2639
Orbital 8
1 F :py 0.5440
2 F :py -1.5040
3 F :py -0.3216
4 F :dyz 0.6073
5 F :dyz 1.1155
6 F :fxxy 0.1570
7 F :fyyy 0.1570
8 F :fyzz -0.7855
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0067 -0.8098 -0.1910
2 F :dxy 0.8729 0.4369 0.4233
3 F :fxyz -0.0052 0.1805 -0.9064
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 10:07:28 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -198.4951156457267700
Iter. 1: Coupled cluster CC2 energy : -198.4950849631282495
Iter. 2: Coupled cluster CC2 energy : -198.4968905628379900
Iter. 3: Coupled cluster CC2 energy : -198.4970304671646204
Iter. 4: Coupled cluster CC2 energy : -198.4970030105544083
Iter. 5: Coupled cluster CC2 energy : -198.4970018014491302
Iter. 6: Coupled cluster CC2 energy : -198.4970021075625937
Iter. 7: Coupled cluster CC2 energy : -198.4970021423350772
Iter. 8: Coupled cluster CC2 energy : -198.4970021358577696
CC2 energy converged to within 0.10D-07 is -198.497002135858
Final 2-norm of the CC vector function: 4.68886634D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total MP2 energy: -198.4951156457
Total CC2 energy: -198.4970021359
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 89
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 0.9590068864 26.0959048458
2 1.0607846860 28.8654196545
3 1.2538946406 34.1202088233
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.537995249460124
@@ 1 2 -197.436217449868849
@@ 1 3 -197.243107495288768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution : 2.0787 %
||T1||/||T2|| : 6.8635
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 | | 0.697181 |
| 7 7 | 1 1 | 89 | | -0.697181 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041255 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2107 %
Double Excitation Contribution : 2.7893 %
||T1||/||T2|| : 5.9035
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 | | 0.665492 |
| 7 7 | 1 1 | 89 | | 0.665492 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042414 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.069055 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0676 %
Double Excitation Contribution : 2.9324 %
||T1||/||T2|| : 5.7534
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 | | 0.954183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.036252 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.048733 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.048733 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.036415 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.036415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034248
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 89
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 0.8949049255 24.3516017591
2 0.9316053076 25.3502699581
3 1.1827682381 32.1847609580
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.602097210361251
@@ 1 2 -197.565396828221481
@@ 1 3 -197.314233897767252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.2942 % / 0.3241 %
||T1||/||T2|| : 12.6783
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 | | 0.683445 |
| 7 7 | 1 1 | 89 | | 0.683445 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.2243 % / 0.5246 %
||T1||/||T2|| : 11.5117
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 | | -0.698481 |
| 7 7 | 1 1 | 89 | | 0.698481 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.3060 % / 0.6257 %
||T1||/||T2|| : 10.3116
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 | | 0.947468 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.023490 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.023490 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.021693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6054384648 16.4748186824
2 1.1538747754 31.3985298435
3 1.2881743526 35.0530072386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.891563671014040
@@ 2 2 -197.343127360459391
@@ 2 3 -197.208827783235108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9175 %
Double Excitation Contribution : 3.0825 %
||T1||/||T2|| : 5.6072
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 | | 0.980390 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.047194 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.070258 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040131 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061159 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040875 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.036387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0029 %
Double Excitation Contribution : 1.9971 %
||T1||/||T2|| : 7.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.896194 |
| 5 6 | 3 1 | 54 | | 0.380699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | 2254 | -0.012725 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.011331 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.005904 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.005700 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | 1494 | 0.012863 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | 3299 | 0.012725 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.007026 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | 4914 | -0.007192 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | 4968 | -0.006325 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.014837 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | 5049 | 0.006764 |
| 2 5 1 5 | 6 8 3 2 | 20 75 | 5052 | 0.006606 |
| 2 5 1 5 | 3 9 1 2 | 3 76 | 5103 | 0.007911 |
| 2 5 1 5 | 4 9 1 2 | 4 76 | 5104 | -0.013895 |
| 2 5 1 5 | 3 9 3 2 | 17 76 | 5117 | 0.024159 |
| 2 5 1 5 | 4 9 3 2 | 18 76 | 5118 | 0.009766 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | 5252 | 0.006015 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | 5253 | 0.010234 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | 5256 | -0.008168 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.015117 |
| 2 5 1 5 | 4 12 1 2 | 4 79 | 5308 | 0.006996 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.014144 |
| 2 5 1 5 | 4 12 2 2 | 11 79 | 5315 | 0.006477 |
| 1 5 2 5 | 12 10 1 1 | 33 63 | 4249 | -0.006258 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.021764 |
| 1 5 2 5 | 11 6 1 2 | 32 73 | 4928 | 0.006373 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | 4987 | -0.009835 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | 5062 | 0.008732 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | 5063 | 0.010536 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | 5124 | 0.020755 |
| 1 5 2 5 | 4 9 1 2 | 25 76 | 5125 | 0.006477 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | 5199 | -0.012593 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | 5265 | 0.011012 |
| 1 5 2 5 | 10 11 1 2 | 31 78 | 5267 | 0.006488 |
| 1 5 2 5 | 9 13 1 2 | 30 80 | 5402 | 0.006741 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | 5272 | 0.010872 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.007845 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.016376 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.008526 |
| 6 5 5 5 | 1 7 2 2 | 45 74 | 5009 | -0.008270 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | 5010 | -0.011136 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | 5075 | 0.014820 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | 5077 | 0.005846 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | 5082 | 0.016339 |
| 6 5 5 5 | 1 11 1 2 | 38 78 | 5274 | 0.006455 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | 0.010168 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | 0.010264 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.024600 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.015231 |
| 5 5 6 5 | 1 8 1 2 | 52 75 | 5084 | 0.006164 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | 5293 | 0.007950 |
| 5 5 6 5 | 8 11 1 2 | 59 78 | 5295 | 0.005681 |
| 5 5 6 5 | 5 12 1 2 | 56 79 | 5360 | 0.005673 |
| 2 6 1 6 | 3 2 1 1 | 3 83 | 5579 | 0.006595 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | 6244 | 0.012593 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | 8488 | -0.005999 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | 11511 | -0.009105 |
| 6 5 1 1 | 6 4 3 3 | 20 32 | 11512 | -0.011400 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | 11513 | -0.019265 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | 11566 | -0.016635 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | 11570 | 0.008119 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.019776 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | 11580 | 0.020901 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | 11581 | -0.010243 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | 11635 | -0.008641 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | 11642 | -0.006878 |
| 5 5 2 1 | 3 4 1 3 | 24 32 | 11516 | -0.007192 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.019665 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | 11527 | 0.014063 |
| 5 5 2 1 | 2 5 1 3 | 23 33 | 11583 | -0.006587 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | 11586 | -0.015946 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | 11587 | 0.017382 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | 11588 | -0.009541 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | 11662 | -0.005906 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | 11529 | 0.010304 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | 11539 | -0.021418 |
| 2 5 5 1 | 3 4 2 3 | 48 32 | 11540 | -0.006682 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | 11608 | -0.009562 |
| 2 5 5 1 | 4 5 2 3 | 49 33 | 11609 | -0.010049 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | 11676 | 0.010836 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | 11546 | -0.016902 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | 11622 | 0.006270 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | 11682 | -0.005990 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | 11683 | 0.007626 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.010533 |
| 6 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.006148 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | 13830 | 0.009093 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.008486 |
| 5 1 2 5 | 13 13 1 2 | 34 82 | 14926 | 0.007116 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.010103 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | 14460 | 0.015606 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | 14467 | 0.013881 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | 14598 | -0.007998 |
| 2 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.007156 |
| 2 1 5 5 | 3 13 2 2 | 48 82 | 14940 | -0.007073 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | 0.009964 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | 14407 | 0.009054 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | 14748 | 0.009539 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | 14886 | -0.013252 |
| 1 1 6 5 | 11 12 1 2 | 63 81 | 14887 | -0.008696 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | 14947 | -0.007507 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | 14755 | 0.009388 |
| 2 2 5 6 | 5 2 2 1 | 50 84 | 15078 | 0.006429 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | 15654 | 0.007998 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.006509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.005653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0999 %
Double Excitation Contribution : 2.9001 %
||T1||/||T2|| : 5.7863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.958650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 1370 | -0.035666 |
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.048208 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.046855 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.043966 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.035556 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.035818 |
| 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.042343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034059
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5809873820 15.8094708737
2 1.0945547095 29.7843487383
3 1.2571244047 34.2080951748
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.916014753821827
@@ 2 2 -197.402447426383958
@@ 2 3 -197.239877731203990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9738 %
Double Excitation Contribution (+/-): 0.3311 % / 0.6951 %
||T1||/||T2|| : 9.8207
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 | | 0.985379 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.033803 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.027622 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3823 %
Double Excitation Contribution (+/-): 0.1900 % / 0.4277 %
||T1||/||T2|| : 12.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.879234 |
| 5 6 | 3 1 | 54 | | 0.411535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 1 3 | 2 31 | (-) 2042 | -0.003206 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004181 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006023 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006910 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.004466 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.006110 |
| 4 1 3 1 | 3 9 1 3 | 37 35 | (+) 2349 | 0.003584 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.003725 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.004257 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006057 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004181 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006023 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.003767 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.004505 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.004941 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005267 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.005117 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004992 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005067 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009257 |
| 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.003247 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003451 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004092 |
| 2 5 1 5 | 3 9 3 2 | 17 76 | (-) 5117 | -0.004998 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003344 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005156 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004041 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.006281 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.006459 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.007006 |
| 2 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | -0.003218 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.007039 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (+) 4987 | -0.003427 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.004313 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.003798 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.004786 |
| 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004501 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.007278 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.009496 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | -0.003403 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.005997 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.005018 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005331 |
| 1 5 2 5 | 10 11 1 2 | 31 78 | (-) 5267 | -0.003188 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004963 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005393 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004328 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004573 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.006808 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.009364 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004045 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.008542 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.007048 |
| 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.003273 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.004503 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006053 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.007621 |
| 6 5 5 5 | 1 11 1 2 | 38 78 | (-) 5274 | -0.003223 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004052 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.005979 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.004854 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.005843 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.009106 |
| 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003559 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | -0.003942 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.006662 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004389 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.004000 |
| 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003766 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003403 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.005997 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007672 |
| 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.003829 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005626 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.004421 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.003631 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004450 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008010 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.008208 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003923 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.009452 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009367 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005391 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.004558 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.003696 |
| 5 5 2 1 | 3 4 1 3 | 24 32 | (-) 11516 | 0.003452 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009544 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.006657 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.007634 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007934 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004581 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.004337 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004958 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.009827 |
| 2 5 5 1 | 3 4 2 3 | 48 32 | (-) 11540 | 0.003237 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.004396 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.006082 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.003788 |
| 2 5 5 1 | 5 8 2 3 | 50 36 | (+) 11814 | -0.004090 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006765 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008016 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.005364 |
| 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.003791 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.003217 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004016 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.005212 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.003346 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003567 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004057 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004069 |
| 5 1 2 5 | 13 13 1 2 | 34 82 | (+) 14926 | 0.003215 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004127 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.004819 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.005758 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.003401 |
| 2 1 5 5 | 4 12 2 2 | 49 81 | (-) 14873 | -0.003325 |
| 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | 0.003855 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.007311 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.005030 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004384 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | 0.003728 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003905 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (-) 14947 | 0.003694 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004442 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004513 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0096 %
Double Excitation Contribution (+/-): 0.3078 % / 0.6826 %
||T1||/||T2|| : 9.9985
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 | | 0.555690 |
| 2 1 | 1 3 | 15 | | 0.771536 |
| 5 6 | 3 1 | 54 | | 0.228669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 1370 | 0.010455 |
| 2 1 1 1 | 4 8 2 2 | 11 21 | (-) 1371 | -0.004063 |
| 2 1 1 1 | 5 8 2 2 | 12 21 | (+) 1372 | -0.006789 |
| 2 1 1 1 | 5 8 2 2 | 12 21 | (-) 1372 | 0.004653 |
| 2 1 1 1 | 3 8 3 2 | 17 21 | (+) 1377 | -0.010731 |
| 2 1 1 1 | 3 8 3 2 | 17 21 | (-) 1377 | 0.011663 |
| 2 1 1 1 | 5 8 3 2 | 19 21 | (+) 1379 | -0.004413 |
| 2 1 1 1 | 5 8 3 2 | 19 21 | (-) 1379 | 0.004280 |
| 2 1 1 1 | 4 10 2 2 | 11 23 | (+) 1507 | 0.004047 |
| 2 1 1 1 | 2 5 1 3 | 2 31 | (+) 2042 | -0.007111 |
| 2 1 1 1 | 2 5 1 3 | 2 31 | (-) 2042 | 0.010698 |
| 2 1 1 1 | 2 6 2 3 | 9 32 | (+) 2117 | 0.009139 |
| 1 1 2 1 | 2 5 1 3 | 23 31 | (+) 2063 | -0.006646 |
| 1 1 2 1 | 2 5 1 3 | 23 31 | (-) 2063 | 0.006567 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.005577 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (-) 2065 | 0.004992 |
| 1 1 2 1 | 2 7 1 3 | 23 33 | (-) 2199 | -0.004255 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.016391 |
| 6 1 5 1 | 1 8 1 2 | 38 21 | (+) 1398 | -0.006445 |
| 6 1 5 1 | 1 8 1 2 | 38 21 | (-) 1398 | 0.006777 |
| 6 1 5 1 | 2 8 1 2 | 39 21 | (+) 1399 | -0.004618 |
| 6 1 5 1 | 2 8 1 2 | 39 21 | (-) 1399 | -0.011464 |
| 6 1 5 1 | 3 8 1 2 | 40 21 | (+) 1400 | -0.009397 |
| 6 1 5 1 | 7 4 2 3 | 51 30 | (-) 2023 | 0.008230 |
| 6 1 5 1 | 1 5 1 3 | 38 31 | (-) 2078 | 0.004420 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | -0.012410 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | 0.014126 |
| 6 1 5 1 | 6 8 2 3 | 50 34 | (+) 2294 | 0.004049 |
| 5 1 6 1 | 2 11 1 1 | 53 11 | (+) 733 | 0.004643 |
| 5 1 6 1 | 4 11 1 1 | 55 11 | (+) 735 | 0.007443 |
| 5 1 6 1 | 1 7 1 2 | 52 20 | (-) 1344 | 0.005572 |
| 5 1 6 1 | 14 7 1 2 | 65 20 | (-) 1357 | 0.011909 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.015851 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.018176 |
| 5 1 6 1 | 3 8 1 2 | 54 21 | (+) 1414 | -0.005240 |
| 5 1 6 1 | 3 8 1 2 | 54 21 | (-) 1414 | 0.005185 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | -0.015109 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | 0.017214 |
| 5 1 6 1 | 10 8 1 2 | 61 21 | (-) 1421 | 0.004612 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | (-) 2035 | 0.009125 |
| 8 1 7 1 | 2 11 1 1 | 67 11 | (+) 747 | 0.003987 |
| 8 1 7 1 | 1 7 1 2 | 66 20 | (-) 1358 | 0.008066 |
| 6 3 5 3 | 4 2 2 1 | 48 48 | (-) 3244 | 0.004255 |
| 2 5 1 5 | 4 10 1 1 | 4 63 | (+) 4220 | 0.005473 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.007239 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (-) 4967 | 0.004021 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.005707 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.004998 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.004320 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (-) 5049 | -0.003988 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.006866 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (+) 5062 | -0.007733 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004419 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.005109 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.006322 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.004981 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.004952 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.004517 |
| 3 1 2 3 | 6 3 1 1 | 15 27 | (+) 7593 | 0.006522 |
| 2 7 3 5 | 3 3 1 2 | 19 47 | (+) 8457 | 0.008530 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.004557 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.004800 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.004534 |
| 2 5 5 1 | 1 3 2 3 | 46 31 | (-) 11470 | -0.004045 |
| 6 1 1 5 | 1 9 1 1 | 1 65 | (-) 13737 | -0.004293 |
| 6 1 1 5 | 4 9 2 1 | 11 65 | (-) 13747 | 0.007456 |
| 6 1 1 5 | 4 9 3 1 | 18 65 | (-) 13754 | 0.007958 |
| 6 1 1 5 | 4 11 2 1 | 11 67 | (-) 13883 | 0.005257 |
| 6 1 1 5 | 3 6 1 2 | 3 75 | (-) 14419 | 0.010956 |
| 6 1 1 5 | 3 6 2 2 | 10 75 | (-) 14426 | 0.009698 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.009151 |
| 5 1 2 5 | 10 9 1 2 | 31 78 | (-) 14651 | -0.004795 |
| 8 1 3 5 | 3 9 1 1 | 38 65 | (-) 13774 | 0.011180 |
| 2 1 5 5 | 3 9 1 1 | 41 65 | (-) 13777 | 0.004471 |
| 2 1 5 5 | 6 9 2 1 | 51 65 | (-) 13787 | 0.005956 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | (+) 13788 | 0.009134 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | (-) 13788 | -0.013862 |
| 2 1 5 5 | 5 5 1 2 | 43 74 | (-) 14391 | 0.004566 |
| 2 1 5 5 | 7 5 1 2 | 45 74 | (-) 14393 | 0.007632 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.011620 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.011805 |
| 2 1 5 5 | 7 6 1 2 | 45 75 | (-) 14461 | 0.004838 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.011136 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.012269 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.009463 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.010435 |
| 2 1 5 5 | 7 6 2 2 | 52 75 | (+) 14468 | -0.004121 |
| 2 1 5 5 | 7 6 2 2 | 52 75 | (-) 14468 | 0.004287 |
| 1 1 6 5 | 1 8 1 1 | 53 64 | (-) 13721 | 0.004970 |
| 1 1 6 5 | 6 9 1 1 | 58 65 | (+) 13794 | -0.005534 |
| 1 1 6 5 | 6 9 1 1 | 58 65 | (-) 13794 | 0.007049 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | (+) 13795 | 0.008906 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | (-) 13795 | -0.014088 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011628 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.009013 |
| 1 1 6 5 | 9 5 1 2 | 61 74 | (-) 14409 | -0.005053 |
| 4 1 7 5 | 1 8 1 1 | 66 64 | (-) 13734 | -0.015224 |
| 4 1 7 5 | 2 8 1 1 | 67 64 | (-) 13735 | -0.010143 |
| 4 3 7 7 | 2 4 1 1 | 67 93 | (-) 15707 | 0.004613 |
| 8 1 1 7 | 1 4 1 1 | 1 59 | (-) 18407 | -0.005230 |
| 8 1 1 7 | 1 4 3 1 | 7 59 | (-) 18413 | -0.005188 |
| 7 1 2 7 | 3 4 1 1 | 12 59 | (-) 18418 | -0.005006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.003981
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6054384648 16.4748186824
2 1.1538747754 31.3985298435
3 1.2881743526 35.0530072386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.891563671014040
@@ 3 2 -197.343127360459391
@@ 3 3 -197.208827783235108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9175 %
Double Excitation Contribution : 3.0825 %
||T1||/||T2|| : 5.6072
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 | | 0.980390 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.036387 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040875 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.047194 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061159 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.070258 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0029 %
Double Excitation Contribution : 1.9971 %
||T1||/||T2|| : 7.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.896194 |
| 5 7 | 3 1 | 57 | | 0.380699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.005700 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | 2064 | 0.012725 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 2539 | 0.012725 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.005904 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | 1494 | 0.012863 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.011331 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | 4914 | 0.012593 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | 0.010264 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | 0.010168 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | 5253 | -0.006325 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.015231 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.024600 |
| 3 5 1 5 | 2 13 3 2 | 16 80 | 5388 | 0.007911 |
| 3 5 1 5 | 3 13 3 2 | 17 80 | 5389 | -0.013895 |
| 1 5 3 5 | 9 10 1 1 | 33 63 | 4249 | -0.006258 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.007026 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | 5199 | -0.007192 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | 5265 | -0.009835 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.014837 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | 5334 | 0.006764 |
| 1 5 3 5 | 9 12 1 2 | 33 79 | 5337 | 0.006606 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | 5402 | 0.020755 |
| 1 5 3 5 | 7 13 1 2 | 31 80 | 5403 | 0.006477 |
| 1 5 3 5 | 13 13 1 2 | 37 80 | 5409 | 0.024159 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.016376 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.021764 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | 5347 | 0.008732 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | 5348 | 0.010536 |
| 7 5 5 5 | 1 13 1 2 | 38 80 | 5410 | 0.009766 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | 5484 | 0.012593 |
| 8 5 6 5 | 1 10 1 2 | 52 77 | 5220 | 0.006373 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.007845 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.008526 |
| 5 5 7 5 | 4 11 1 2 | 58 78 | 5294 | -0.008270 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | 5295 | -0.011136 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | 5360 | 0.016339 |
| 5 5 7 5 | 4 12 1 2 | 58 79 | 5362 | 0.006164 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | 5367 | 0.014820 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | 5369 | 0.005846 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | 5578 | 0.007950 |
| 3 6 1 6 | 4 2 1 1 | 4 83 | 5580 | 0.005681 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | 5592 | 0.014144 |
| 3 6 1 6 | 3 2 3 1 | 17 83 | 5593 | 0.006477 |
| 3 6 1 6 | 1 3 2 1 | 8 84 | 5652 | 0.005673 |
| 3 6 1 6 | 2 6 3 1 | 16 87 | 5864 | 0.006595 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | 5599 | 0.015117 |
| 4 6 2 6 | 3 2 1 1 | 24 83 | 5600 | 0.006996 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | 5537 | 0.006015 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | 5538 | 0.010234 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | 5541 | -0.008168 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | 5550 | 0.010872 |
| 7 6 5 6 | 7 1 1 1 | 44 82 | 5552 | 0.006455 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | 5557 | 0.011012 |
| 7 6 5 6 | 7 1 2 1 | 51 82 | 5559 | 0.006488 |
| 7 6 5 6 | 6 3 2 1 | 50 84 | 5694 | 0.006741 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | 8961 | -0.005999 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | 11834 | -0.021418 |
| 7 5 1 1 | 3 9 1 3 | 3 37 | 11835 | -0.006682 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | 11910 | 0.006270 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | 11971 | 0.010836 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | 11854 | -0.016635 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | 11923 | -0.006878 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | 11799 | -0.009105 |
| 5 5 3 1 | 12 8 1 3 | 36 36 | 11800 | -0.011400 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | 11801 | -0.019265 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | 11858 | 0.008119 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | 11867 | -0.015946 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | 11868 | 0.017382 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | 11869 | -0.009541 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | 11930 | -0.008641 |
| 3 5 5 1 | 2 8 1 3 | 40 36 | 11804 | -0.007192 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.019665 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | 11815 | 0.014063 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.019776 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | 11875 | 0.020901 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | 11876 | -0.010243 |
| 3 5 5 1 | 1 9 2 3 | 46 37 | 11878 | -0.006587 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | 11950 | -0.005906 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | 11817 | 0.010304 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | 11827 | -0.016902 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | 11896 | -0.009562 |
| 1 5 7 1 | 10 9 1 3 | 65 37 | 11897 | -0.010049 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | 11963 | -0.005990 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | 11964 | 0.007626 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.009964 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.009054 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | 13830 | 0.009093 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.008486 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | 14406 | 0.007998 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | 14748 | 0.013881 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.010103 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | 14755 | 0.015606 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | 14886 | 0.007998 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | 15036 | 0.009388 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | 15043 | 0.009539 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | 15174 | -0.013252 |
| 7 2 1 6 | 4 4 2 1 | 11 86 | 15175 | -0.008696 |
| 7 2 1 6 | 3 5 1 1 | 3 87 | 15235 | -0.007073 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | 14982 | 0.010533 |
| 8 2 2 6 | 2 1 1 1 | 23 83 | 14983 | 0.006148 |
| 3 2 5 6 | 5 4 2 1 | 50 86 | 15214 | 0.007116 |
| 1 2 7 6 | 7 1 1 1 | 62 83 | 15022 | -0.007156 |
| 1 2 7 6 | 9 4 1 1 | 64 86 | 15228 | -0.007507 |
| 1 2 7 6 | 11 6 1 1 | 66 88 | 15366 | 0.006429 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.006509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.005653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0999 %
Double Excitation Contribution : 2.9001 %
||T1||/||T2|| : 5.7863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.958650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 3 2 | 17 21 | 1377 | -0.035666 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.043966 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.048208 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.046855 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.035818 |
| 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.042343 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.035556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034059
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5809873820 15.8094708737
2 1.0945547095 29.7843487383
3 1.2571244047 34.2080951748
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.916014753821827
@@ 3 2 -197.402447426383958
@@ 3 3 -197.239877731203990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9738 %
Double Excitation Contribution (+/-): 0.3311 % / 0.6951 %
||T1||/||T2|| : 9.8207
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 | | 0.985379 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029871 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.033803 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.027622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3823 %
Double Excitation Contribution (+/-): 0.1900 % / 0.4277 %
||T1||/||T2|| : 12.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.879234 |
| 5 7 | 3 1 | 57 | | 0.411535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 2 3 | 8 35 | (-) 2320 | -0.003206 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004181 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006023 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004181 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006023 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006910 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.004466 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.003725 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.004257 |
| 7 1 5 1 | 6 13 2 3 | 50 39 | (+) 2634 | 0.003584 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006057 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.006110 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003403 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.005997 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.004854 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.005843 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004052 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.005979 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005267 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.005117 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004992 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.006662 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.009106 |
| 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003559 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004092 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.003767 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.004505 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.004941 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (+) 5265 | -0.003427 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.004313 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005067 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009257 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003451 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.009496 |
| 1 5 3 5 | 13 13 1 2 | 37 80 | (-) 5409 | -0.004998 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.009364 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.007039 |
| 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.003247 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.003798 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.004786 |
| 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004501 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | 0.003403 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.005997 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004328 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004573 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004045 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006053 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.007621 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.008542 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.007048 |
| 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.003273 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.004503 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004389 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.004000 |
| 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003766 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.007006 |
| 3 6 1 6 | 3 2 3 1 | 17 83 | (-) 5593 | -0.003218 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.006281 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003344 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005156 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004041 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004963 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005393 |
| 7 6 5 6 | 7 1 1 1 | 44 82 | (-) 5552 | -0.003223 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.005018 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005331 |
| 7 6 5 6 | 7 1 2 1 | 51 82 | (-) 5559 | -0.003188 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007672 |
| 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.003829 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005626 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.004421 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.006808 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.003942 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.007278 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.003631 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.006459 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.009827 |
| 7 5 1 1 | 3 9 1 3 | 3 37 | (-) 11835 | 0.003237 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.005364 |
| 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.003791 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.006082 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.003788 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.008208 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.003696 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004450 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008010 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003923 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.007634 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007934 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004581 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.004558 |
| 3 5 5 1 | 2 8 1 3 | 40 36 | (-) 11804 | 0.003452 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009544 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.006657 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.009452 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009367 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005391 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.004337 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004958 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008016 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.004396 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.003217 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004016 |
| 1 5 7 1 | 11 12 1 3 | 66 40 | (+) 12102 | -0.004090 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.007311 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.005030 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004057 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.005212 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.003346 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004069 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.003401 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.005758 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004127 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.003401 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004513 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004384 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | 0.003728 |
| 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | 0.003855 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003567 |
| 3 2 5 6 | 5 4 2 1 | 50 86 | (+) 15214 | 0.003215 |
| 1 2 7 6 | 10 3 1 1 | 65 85 | (-) 15161 | -0.003325 |
| 1 2 7 6 | 9 4 1 1 | 64 86 | (-) 15228 | 0.003694 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006765 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.004819 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004442 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0096 %
Double Excitation Contribution (+/-): 0.3078 % / 0.6826 %
||T1||/||T2|| : 9.9985
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 | | 0.555690 |
| 3 1 | 1 3 | 15 | | 0.771536 |
| 5 7 | 3 1 | 57 | | 0.228669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 12 1 1 | 6 12 | (+) 754 | 0.003987 |
| 3 1 1 1 | 3 8 2 2 | 10 21 | (-) 1370 | 0.011663 |
| 3 1 1 1 | 5 8 2 2 | 12 21 | (-) 1372 | 0.004280 |
| 3 1 1 1 | 3 8 3 2 | 17 21 | (-) 1377 | 0.010455 |
| 3 1 1 1 | 4 8 3 2 | 18 21 | (-) 1378 | -0.004063 |
| 3 1 1 1 | 5 8 3 2 | 19 21 | (+) 1379 | -0.006789 |
| 3 1 1 1 | 5 8 3 2 | 19 21 | (-) 1379 | 0.004653 |
| 3 1 1 1 | 4 10 3 2 | 18 23 | (+) 1514 | 0.004047 |
| 3 1 1 1 | 1 9 2 3 | 8 35 | (-) 2320 | 0.010698 |
| 3 1 1 1 | 1 9 3 3 | 15 35 | (-) 2327 | 0.009125 |
| 4 1 2 1 | 1 10 1 3 | 22 36 | (+) 2402 | 0.009139 |
| 1 1 3 1 | 13 4 1 3 | 37 30 | (-) 2009 | 0.004255 |
| 1 1 3 1 | 12 9 1 3 | 36 35 | (+) 2348 | -0.006646 |
| 1 1 3 1 | 12 9 1 3 | 36 35 | (-) 2348 | 0.006567 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.005577 |
| 1 1 3 1 | 12 11 1 3 | 36 37 | (-) 2484 | 0.004255 |
| 7 1 5 1 | 1 8 1 2 | 38 21 | (+) 1398 | -0.006445 |
| 7 1 5 1 | 1 8 1 2 | 38 21 | (-) 1398 | 0.006777 |
| 7 1 5 1 | 2 8 1 2 | 39 21 | (+) 1399 | -0.004618 |
| 7 1 5 1 | 2 8 1 2 | 39 21 | (-) 1399 | -0.011464 |
| 7 1 5 1 | 3 8 1 2 | 40 21 | (+) 1400 | -0.009397 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (-) 2350 | 0.004992 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | -0.012410 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | 0.014126 |
| 8 1 6 1 | 2 11 1 1 | 53 11 | (+) 733 | 0.004643 |
| 8 1 6 1 | 1 7 1 2 | 52 20 | (-) 1344 | 0.005572 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.015109 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.017214 |
| 8 1 6 1 | 3 8 1 2 | 54 21 | (-) 1414 | 0.004612 |
| 5 1 7 1 | 1 11 1 1 | 55 11 | (+) 735 | 0.007443 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | (-) 1357 | 0.011909 |
| 5 1 7 1 | 12 7 1 2 | 66 20 | (-) 1358 | 0.008066 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | -0.015851 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | 0.018176 |
| 5 1 7 1 | 7 8 1 2 | 61 21 | (+) 1421 | -0.005240 |
| 5 1 7 1 | 7 8 1 2 | 61 21 | (-) 1421 | 0.005185 |
| 5 1 7 1 | 10 8 1 3 | 64 34 | (-) 2308 | 0.008230 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.016391 |
| 5 1 7 1 | 4 9 1 3 | 58 35 | (-) 2370 | 0.004420 |
| 5 1 7 1 | 9 12 1 3 | 63 38 | (+) 2579 | 0.004049 |
| 3 5 1 5 | 4 10 2 1 | 11 63 | (+) 4227 | 0.005473 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.004981 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.007239 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | 0.004021 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.005707 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.004998 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.004320 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (-) 5334 | -0.003988 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.006322 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.006866 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (+) 5347 | -0.007733 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004419 |
| 3 2 2 1 | 3 2 1 3 | 12 16 | (+) 7117 | 0.006522 |
| 8 2 5 1 | 2 1 1 3 | 25 15 | (+) 7087 | 0.010731 |
| 8 2 5 1 | 1 1 2 3 | 27 15 | (+) 7089 | 0.004413 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.004952 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.004517 |
| 7 1 6 2 | 6 5 1 1 | 35 26 | (+) 7570 | 0.007111 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.005109 |
| 2 5 3 6 | 3 7 1 1 | 19 58 | (+) 8930 | 0.008530 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.004534 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.004800 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.004557 |
| 1 5 7 1 | 7 7 1 3 | 62 35 | (-) 11758 | -0.004045 |
| 7 1 1 5 | 1 9 1 1 | 1 65 | (-) 13737 | -0.004293 |
| 7 1 1 5 | 4 9 2 1 | 11 65 | (-) 13747 | 0.007958 |
| 7 1 1 5 | 4 9 3 1 | 18 65 | (-) 13754 | 0.007456 |
| 7 1 1 5 | 4 11 3 1 | 18 67 | (-) 13890 | 0.005257 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011628 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.009013 |
| 7 1 1 5 | 2 10 2 2 | 9 79 | (-) 14697 | -0.005053 |
| 7 1 1 5 | 5 10 3 2 | 19 79 | (-) 14707 | 0.009698 |
| 5 1 3 5 | 14 9 1 1 | 38 65 | (-) 13774 | 0.011180 |
| 5 1 3 5 | 2 10 1 2 | 26 79 | (-) 14714 | 0.010956 |
| 3 1 5 5 | 3 9 1 1 | 41 65 | (-) 13777 | 0.004471 |
| 3 1 5 5 | 6 9 2 1 | 51 65 | (-) 13787 | 0.007049 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | (-) 13788 | -0.014088 |
| 3 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.004613 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.009151 |
| 4 1 6 5 | 1 8 1 1 | 53 64 | (-) 13721 | 0.004970 |
| 4 1 6 5 | 2 13 1 2 | 54 82 | (-) 14946 | 0.004795 |
| 1 1 7 5 | 11 8 1 1 | 66 64 | (-) 13734 | -0.015224 |
| 1 1 7 5 | 12 8 1 1 | 67 64 | (-) 13735 | -0.010143 |
| 1 1 7 5 | 3 9 1 1 | 58 65 | (-) 13794 | 0.005956 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | (+) 13795 | 0.009134 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | (-) 13795 | -0.013862 |
| 1 1 7 5 | 4 9 1 2 | 59 78 | (-) 14679 | 0.004566 |
| 1 1 7 5 | 6 9 1 2 | 61 78 | (-) 14681 | 0.007632 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.012269 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.010435 |
| 1 1 7 5 | 6 10 1 2 | 61 79 | (-) 14749 | 0.004287 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.011620 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.011805 |
| 1 1 7 5 | 13 10 1 2 | 68 79 | (-) 14756 | 0.004838 |
| 8 2 1 5 | 3 3 2 2 | 6 48 | (-) 17939 | 0.005006 |
| 6 2 3 5 | 1 3 1 2 | 17 48 | (-) 17950 | -0.005188 |
| 2 2 7 5 | 4 2 1 2 | 40 47 | (+) 17930 | 0.005534 |
| 2 2 7 5 | 5 2 1 2 | 41 47 | (+) 17931 | -0.008906 |
| 2 2 7 5 | 5 2 1 2 | 41 47 | (-) 17931 | -0.005230 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.011136 |
| 7 1 2 6 | 5 10 1 1 | 14 62 | (+) 18549 | 0.004121 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.009463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.003981
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9545443693 25.9744735781
2 0.9590068555 26.0959040062
3 1.3736913415 37.3800428789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.542457766570550
@@ 4 2 -197.537995280315272
@@ 4 3 -197.123310794376550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6720 %
Double Excitation Contribution : 2.3280 %
||T1||/||T2|| : 6.4773
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 | | 0.695430 |
| 7 6 | 1 1 | 30 | | -0.695428 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.037149 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.037149 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037149 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5059 %
Double Excitation Contribution : 2.4941 %
||T1||/||T2|| : 6.2525
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 | | 0.695698 |
| 7 6 | 1 1 | 30 | | 0.695701 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039090 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043244 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039089 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8810 %
Double Excitation Contribution : 4.1190 %
||T1||/||T2|| : 4.8247
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 | | 0.690409 |
| 3 2 | 1 1 | 10 | | 0.690423 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | -0.041290 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | -0.041293 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043697 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040591
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9316056632 25.3502796341
2 0.9554745590 25.9997853287
3 1.3600655462 37.0092661286
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.565396472635342
@@ 4 2 -197.541527576822801
@@ 4 3 -197.136936589648769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2511 %
Double Excitation Contribution (+/-): 0.2243 % / 0.5246 %
||T1||/||T2|| : 11.5118
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 | | 0.698479 |
| 7 6 | 1 1 | 30 | | 0.698482 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017521 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2381 % / 0.5913 %
||T1||/||T2|| : 10.9343
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 | | 0.700885 |
| 7 6 | 1 1 | 30 | | -0.700879 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020823 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6371 %
Double Excitation Contribution (+/-): 0.4022 % / 0.9607 %
||T1||/||T2|| : 8.5074
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 | | 0.697337 |
| 3 2 | 1 1 | 10 | | 0.697338 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | 0.005106 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005853 |
| 8 2 6 1 | 3 1 1 2 | 54 8 | (+) 530 | 0.005383 |
| 8 2 6 1 | 3 1 1 2 | 54 8 | (-) 530 | 0.004906 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.015860 |
| 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | -0.010681 |
| 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | -0.004990 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005854 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | 0.005106 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | -0.005746 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | -0.007500 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | -0.005746 |
| 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | -0.005400 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.015861 |
| 3 5 1 6 | 1 6 2 1 | 8 57 | (+) 3816 | 0.005382 |
| 3 5 1 6 | 1 6 2 1 | 8 57 | (-) 3816 | -0.004906 |
| 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | -0.010682 |
| 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | -0.004990 |
| 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | 0.005400 |
| 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.006134 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.005955 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.012170 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.018287 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | 0.018814 |
| 3 1 2 1 | 3 12 1 3 | 12 38 | (+) 6227 | -0.004882 |
| 2 1 3 1 | 6 8 1 2 | 22 21 | (+) 5506 | -0.004822 |
| 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.008009 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | -0.007853 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | 0.009125 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.005993 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.008808 |
| 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | 0.005745 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.012765 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (+) 6233 | -0.004912 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.020894 |
| 2 1 3 1 | 3 12 1 3 | 19 38 | (-) 6234 | 0.005045 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.012765 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (+) 5561 | -0.004912 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.020895 |
| 7 1 6 1 | 6 9 1 2 | 35 22 | (-) 5562 | 0.005045 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.012169 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.018287 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | 0.018815 |
| 6 1 7 1 | 6 9 1 2 | 42 22 | (+) 5569 | -0.004882 |
| 6 1 7 1 | 6 10 1 3 | 42 36 | (+) 6171 | -0.004822 |
| 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.008009 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | -0.007853 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | 0.009125 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.005993 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.008808 |
| 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | 0.005745 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.005954 |
| 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.006134 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.005524 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012400 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012400 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.005524 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.005598 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.006099 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.005086 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006099 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.005086 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.005597 |
| 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.005884 |
| 8 1 1 5 | 2 10 2 1 | 5 66 | (-) 16133 | 0.005104 |
| 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | 0.010508 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.015228 |
| 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | -0.010420 |
| 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | -0.005948 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.011182 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.013577 |
| 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | 0.012332 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.015228 |
| 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | -0.010420 |
| 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | -0.005948 |
| 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | 0.015240 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018197 |
| 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | 0.015240 |
| 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014726 |
| 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006126 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014320 |
| 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.005884 |
| 3 1 6 5 | 3 12 1 2 | 32 81 | (-) 16805 | 0.005104 |
| 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | 0.010507 |
| 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | 0.012332 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011690 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012814 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004891 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005499 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.011182 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.013577 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014319 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012815 |
| 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005499 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018198 |
| 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014727 |
| 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006126 |
| 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011692 |
| 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.004670
*******************************************************************************
--------------------------
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 0.7093317844 19.3018997169
2 0.7502273307 20.4147241417
3 1.1603971479 31.5760126275
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.787670351486042
@@ 5 2 -197.746774805113063
@@ 5 3 -197.336604987964591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution : 2.4509 %
||T1||/||T2|| : 6.3089
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 | | -0.697390 |
| 3 7 | 1 1 | 90 | | 0.697390 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033990 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.043844 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040794 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.043844 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033990 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2637 %
Double Excitation Contribution : 2.7363 %
||T1||/||T2|| : 5.9620
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 | | 0.695020 |
| 3 7 | 1 1 | 90 | | 0.695020 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044944 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.036081 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.041269 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.036081 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044944 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6359 %
Double Excitation Contribution : 3.3641 %
||T1||/||T2|| : 5.3596
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 | | 0.969616 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.041327 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.058346 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.058346 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.042818 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.052684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036683
*******************************************************************************
--------------------------
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 0.6628663652 18.0375113431
2 0.6919323550 18.8284371595
3 1.1282435577 30.7010689299
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.834135770666734
@@ 5 2 -197.805069780847617
@@ 5 3 -197.368758578197401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2861 %
Double Excitation Contribution (+/-): 0.2540 % / 0.4599 %
||T1||/||T2|| : 11.7929
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 | | 0.698401 |
| 3 7 | 1 1 | 90 | | 0.698401 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019279 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.2468 % / 0.5546 %
||T1||/||T2|| : 11.1258
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 | | 0.702417 |
| 3 7 | 1 1 | 90 | | -0.702417 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019912 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.019912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9255 %
Double Excitation Contribution (+/-): 0.3870 % / 0.6875 %
||T1||/||T2|| : 9.5953
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 | | 0.967568 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.025996 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.028471 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.025996 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.028471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
*******************************************************************************
--------------------------
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 0.6377985118 17.3553803536
2 0.7913263443 21.5330851889
3 1.2743219306 34.6760636615
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.859203624041470
@@ 6 2 -197.705675791605586
@@ 6 3 -197.222680205229153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
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 | | 0.976941 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.033485 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.038669 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.034098 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057511 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5331 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 | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.973473 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066899 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037574 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.055972 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.038831 |
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.034419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1858 %
Double Excitation Contribution : 4.8142 %
||T1||/||T2|| : 4.4466
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 | | 0.967720 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 14 10 2 1 | 28 31 | 2908 | -0.044594 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.047765 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.058970 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047055 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.073146 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.064224 |
| 1 1 6 1 | 11 4 1 3 | 63 30 | 8563 | -0.044471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
*******************************************************************************
--------------------------
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 0.6186048944 16.8330954569
2 0.7814711539 21.2649118183
3 1.2581362800 34.2356297034
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.878397241413666
@@ 6 2 -197.715530981937377
@@ 6 3 -197.238865855862372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.2725 % / 0.5736 %
||T1||/||T2|| : 10.8256
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 | | 0.989661 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019021 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026299 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020250 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0654 %
Double Excitation Contribution (+/-): 0.2869 % / 0.6477 %
||T1||/||T2|| : 10.2956
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 | | 0.987745 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030939 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024717 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.028115 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.019521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3201 %
Double Excitation Contribution (+/-): 0.5357 % / 1.1442 %
||T1||/||T2|| : 7.6502
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 | | 0.973982 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028390 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.035692 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (+) 8612 | -0.029387 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.031561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
*******************************************************************************
--------------------------
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 0.6377985118 17.3553803536
2 0.7913263443 21.5330851889
3 1.2743219306 34.6760636615
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.859203624041470
@@ 7 2 -197.705675791605586
@@ 7 3 -197.222680205229153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
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 | | 0.976941 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.033485 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046940 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057511 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.034098 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.038669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5331 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 | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.973473 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.055972 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066899 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037574 |
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.034419 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.038831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1858 %
Double Excitation Contribution : 4.8142 %
||T1||/||T2|| : 4.4466
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 | | 0.967720 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 12 2 1 | 27 36 | 3387 | -0.044594 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.047765 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.058970 |
| 7 1 1 1 | 1 9 3 3 | 15 35 | 11779 | -0.044471 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047055 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.064224 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.073146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
*******************************************************************************
--------------------------
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 0.6186048944 16.8330954569
2 0.7814711539 21.2649118183
3 1.2581362800 34.2356297034
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.878397241413666
@@ 7 2 -197.715530981937349
@@ 7 3 -197.238865855862372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.2725 % / 0.5736 %
||T1||/||T2|| : 10.8256
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 | | 0.989661 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020250 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.023486 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026299 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0654 %
Double Excitation Contribution (+/-): 0.2869 % / 0.6477 %
||T1||/||T2|| : 10.2956
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 | | 0.987745 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024717 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.028115 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030939 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.019521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3201 %
Double Excitation Contribution (+/-): 0.5357 % / 1.1442 %
||T1||/||T2|| : 7.6502
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 | | 0.973982 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028390 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (+) 11814 | -0.029387 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.031561 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.035692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
*******************************************************************************
--------------------------
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. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7093316586 19.3018962936
2 0.7124844075 19.3876869560
3 1.6238138557 44.1862227141
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.787670477290646
@@ 8 2 -197.784517728361152
@@ 8 3 -196.873188280113908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution : 2.4509 %
||T1||/||T2|| : 6.3089
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 | | 0.697394 |
| 3 6 | 1 1 | 30 | | 0.697386 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.035440 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039345 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.035441 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6159 %
Double Excitation Contribution : 2.3841 %
||T1||/||T2|| : 6.3988
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 | | 0.697496 |
| 3 6 | 1 1 | 30 | | -0.697468 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.034092 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.039205 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034092 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8496 %
Double Excitation Contribution : 4.1504 %
||T1||/||T2|| : 4.8056
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 | | 0.691304 |
| 7 2 | 1 1 | 10 | | 0.691339 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | -0.040934 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.045336 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.045339 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | -0.040938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
*******************************************************************************
--------------------------
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. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6919326888 18.8284462417
2 0.7143122065 19.4374238974
3 1.6099299846 43.8084233630
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.805069447083639
@@ 8 2 -197.782689929339597
@@ 8 3 -196.887072151224231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.2468 % / 0.5546 %
||T1||/||T2|| : 11.1259
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 | | 0.702414 |
| 3 6 | 1 1 | 30 | | 0.702420 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018803 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1413 %
Double Excitation Contribution (+/-): 0.2633 % / 0.5954 %
||T1||/||T2|| : 10.7451
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 | | 0.702939 |
| 3 6 | 1 1 | 30 | | -0.702928 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019173 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6250 %
Double Excitation Contribution (+/-): 0.4017 % / 0.9734 %
||T1||/||T2|| : 8.4692
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 | | 0.700581 |
| 7 2 | 1 1 | 10 | | 0.700559 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 3 | 3 8 | (-) 675 | -0.005011 |
| 5 4 1 1 | 10 2 1 3 | 10 8 | (-) 682 | -0.005012 |
| 6 4 2 1 | 4 2 1 3 | 46 8 | (+) 718 | -0.005262 |
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.010360 |
| 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.005812 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (+) 725 | -0.005262 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.010361 |
| 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.005813 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.015550 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.015043 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.015549 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.015043 |
| 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004705 |
| 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | -0.004706 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.010572 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.010174 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.010572 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.010174 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | 0.004971 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005887 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | 0.004971 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005887 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | 0.005371 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | -0.013458 |
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | -0.010503 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014622 |
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005215 |
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | -0.010502 |
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | -0.013458 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.011039 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.013485 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.011040 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.013486 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020419 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016143 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016529 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.005804 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.005416 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006509 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004952 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005431 |
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016525 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020421 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.005415 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006508 |
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005431 |
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006078 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014467 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.005576 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.005805 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011517 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012466 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012466 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014467 |
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006078 |
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005815 |
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | -0.005225 |
| 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005026 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.006008 |
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.006812 |
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | 0.005225 |
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005815 |
| 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005026 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.006008 |
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.006812 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014622 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012758 |
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005215 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | 0.017610 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.007013 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.005875 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.006806 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.008238 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010792 |
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009819 |
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.006516 |
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014090 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | -0.005371 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | 0.019826 |
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.005667 |
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014090 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | 0.019826 |
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.005667 |
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012757 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | 0.017609 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.007013 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.005875 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.006806 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.008238 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010792 |
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009820 |
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.006517 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.005575 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016145 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011516 |
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.004690
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 : -198.4970021358577696
Iter. 1: Coupled cluster CCSD energy : -198.4971016001741191
Iter. 2: Coupled cluster CCSD energy : -198.5012627239636629
Iter. 3: Coupled cluster CCSD energy : -198.5014740882698732
Iter. 4: Coupled cluster CCSD energy : -198.5014697050206678
Iter. 5: Coupled cluster CCSD energy : -198.5014822540853743
Iter. 6: Coupled cluster CCSD energy : -198.5014821862478414
Iter. 7: Coupled cluster CCSD energy : -198.5014820788678946
Iter. 8: Coupled cluster CCSD energy : -198.5014820461011880
Iter. 9: Coupled cluster CCSD energy : -198.5014820396442019
CCSD energy converged to within 0.10D-07 is -198.501482039644
Final 2-norm of the CC vector function: 2.00321284D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4970021359
Total CCSD energy: -198.5014820396
+--------------------------------------------+
! 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 0.9588772895 26.0923783343
2 1.0673315578 29.0435690974
3 1.2562082814 34.1831661942
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.542604750162326
@@ 1 2 -197.434150481891606
@@ 1 3 -197.245273758196021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6558 %
Double Excitation Contribution : 2.3442 %
||T1||/||T2|| : 6.4544
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 | | 0.695523 |
| 7 7 | 1 1 | 89 | | -0.695523 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.032188 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.032188 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046045 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1461 %
Double Excitation Contribution : 2.8539 %
||T1||/||T2|| : 5.8344
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 | | 0.660789 |
| 7 7 | 1 1 | 89 | | 0.660789 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.043914 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062238 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7322 %
Double Excitation Contribution : 3.2678 %
||T1||/||T2|| : 5.4407
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 | | 0.945711 |
| 1 1 | 2 3 | 28 | | -0.200047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.040215 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.045552 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.045552 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.038544 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.037601 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.037601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036154
--------------------------
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 0.8947040248 24.3461349738
2 0.9321133696 25.3640950279
3 1.1831239373 32.1944400258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.606778014815632
@@ 1 2 -197.569368670026734
@@ 1 3 -197.318358102347958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3971 %
Double Excitation Contribution (+/-): 0.2859 % / 0.3170 %
||T1||/||T2|| : 12.8401
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 | | 0.682204 |
| 7 7 | 1 1 | 89 | | 0.682204 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1826 % / 0.5652 %
||T1||/||T2|| : 11.5210
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 | | -0.697581 |
| 7 7 | 1 1 | 89 | | 0.697581 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0530 %
Double Excitation Contribution (+/-): 0.2543 % / 0.6927 %
||T1||/||T2|| : 10.2271
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 | | 0.943400 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.023146 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.023146 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019463
*******************************************************************************
--------------------------
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 0.6118471752 16.6492085616
2 1.1523747710 31.3577126477
3 1.2871213871 35.0243545899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.889634864464909
@@ 2 2 -197.349107268638136
@@ 2 3 -197.214360652520014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9345 %
Double Excitation Contribution : 3.0655 %
||T1||/||T2|| : 5.6233
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 | | 0.979916 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051614 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.071243 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.037470 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.055981 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5584 %
Double Excitation Contribution : 2.4416 %
||T1||/||T2|| : 6.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.890442 |
| 5 6 | 3 1 | 54 | | 0.383106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | 2254 | -0.013363 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.016064 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.007106 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | 1494 | 0.013976 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | 3299 | 0.013363 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.008327 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | 4914 | -0.008747 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.017349 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | 5049 | 0.008857 |
| 2 5 1 5 | 6 8 3 2 | 20 75 | 5052 | 0.007321 |
| 2 5 1 5 | 3 9 1 2 | 3 76 | 5103 | 0.007963 |
| 2 5 1 5 | 4 9 1 2 | 4 76 | 5104 | -0.016977 |
| 2 5 1 5 | 3 9 3 2 | 17 76 | 5117 | 0.027130 |
| 2 5 1 5 | 4 9 3 2 | 18 76 | 5118 | 0.010655 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | 5253 | 0.010138 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | 5256 | -0.008246 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.013385 |
| 2 5 1 5 | 4 12 1 2 | 4 79 | 5308 | 0.007254 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.012489 |
| 1 5 2 5 | 12 10 1 1 | 33 63 | 4249 | -0.006700 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.028106 |
| 1 5 2 5 | 11 6 1 2 | 32 73 | 4928 | 0.007270 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | 4987 | -0.007867 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | 5062 | 0.009637 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | 5063 | 0.010841 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | 5124 | 0.021770 |
| 1 5 2 5 | 4 9 1 2 | 25 76 | 5125 | 0.006547 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | 5199 | -0.013837 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | 5265 | 0.009497 |
| 1 5 2 5 | 10 11 1 2 | 31 78 | 5267 | 0.006434 |
| 1 5 2 5 | 9 13 1 2 | 30 80 | 5402 | 0.008477 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | 5272 | 0.010028 |
| 6 5 5 5 | 2 10 2 1 | 46 63 | 4262 | 0.006533 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.007317 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.018458 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.010399 |
| 6 5 5 5 | 1 7 2 2 | 45 74 | 5009 | -0.011547 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | 5010 | -0.014877 |
| 6 5 5 5 | 3 7 2 2 | 47 74 | 5011 | -0.006763 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | 5075 | 0.013531 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | 5082 | 0.017662 |
| 6 5 5 5 | 1 11 1 2 | 38 78 | 5274 | 0.006258 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | 0.010908 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | 0.011341 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.025000 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.012449 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | 5293 | 0.007357 |
| 5 5 6 5 | 5 12 1 2 | 56 79 | 5360 | 0.006676 |
| 2 6 1 6 | 3 2 1 1 | 3 83 | 5579 | 0.007534 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | 6244 | 0.013837 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | 7128 | -0.007156 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | 8487 | 0.010281 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | 8488 | -0.007077 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | 8489 | 0.008392 |
| 2 7 3 5 | 2 6 1 1 | 18 43 | 8284 | 0.006763 |
| 2 7 3 5 | 3 3 1 2 | 19 47 | 8457 | 0.008479 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | 11511 | -0.009304 |
| 6 5 1 1 | 6 4 3 3 | 20 32 | 11512 | -0.011798 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | 11513 | -0.019821 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | 11566 | -0.017251 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | 11570 | 0.007629 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.022393 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | 11580 | 0.020197 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | 11581 | -0.009892 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | 11635 | -0.012236 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | 11642 | -0.008580 |
| 5 5 2 1 | 3 4 1 3 | 24 32 | 11516 | -0.007134 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.020416 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | 11527 | 0.014748 |
| 5 5 2 1 | 2 5 1 3 | 23 33 | 11583 | -0.006426 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | 11586 | -0.016970 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | 11587 | 0.016057 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | 11588 | -0.008522 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | 11662 | -0.007180 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | 11529 | 0.009548 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | 11539 | -0.022196 |
| 2 5 5 1 | 3 4 2 3 | 48 32 | 11540 | -0.007114 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | 11608 | -0.011885 |
| 2 5 5 1 | 4 5 2 3 | 49 33 | 11609 | -0.012223 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | 11676 | 0.012187 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | 11546 | -0.015856 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | 11622 | 0.007589 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | 11682 | -0.008221 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | 11683 | 0.008073 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.007285 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.010997 |
| 6 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.006584 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | 13830 | 0.010549 |
| 5 1 2 5 | 13 13 1 2 | 34 82 | 14926 | 0.006774 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.026142 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | 14460 | 0.018437 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.012250 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | 14467 | 0.015393 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | 14598 | -0.009462 |
| 2 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.007307 |
| 2 1 5 5 | 3 13 2 2 | 48 82 | 14940 | -0.006368 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | 0.009925 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | 14407 | 0.011657 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | 14748 | 0.010295 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | 14886 | -0.013907 |
| 1 1 6 5 | 11 12 1 2 | 63 81 | 14887 | -0.009418 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | 14947 | -0.006821 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | 14755 | 0.009826 |
| 2 2 5 6 | 5 2 2 1 | 50 84 | 15078 | 0.006462 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | 15654 | 0.009462 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.014260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197543
Printed all double excitations greater than 0.006250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4953 %
Double Excitation Contribution : 3.5047 %
||T1||/||T2|| : 5.2472
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 | | 0.234089 |
| 2 1 | 1 3 | 15 | | 0.945853 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.053705 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.046319 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.041308 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043370 |
| 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.046291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
*******************************************************************************
--------------------------
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 0.5867902313 15.9673744348
2 1.0914788958 29.7006515901
3 1.2557916977 34.1718303735
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.914691808335618
@@ 2 2 -197.410003143864373
@@ 2 3 -197.245690341954003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.2525 % / 0.6800 %
||T1||/||T2|| : 10.3069
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 | | 0.984892 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.033832 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.023493 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2789 %
Double Excitation Contribution (+/-): 0.1712 % / 0.5499 %
||T1||/||T2|| : 11.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.874539 |
| 5 6 | 3 1 | 54 | | 0.415586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004252 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006496 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006105 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.004697 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.006404 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.003406 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004233 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005275 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006709 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004252 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006496 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.004937 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.007222 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.007509 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.004359 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.003703 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004672 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.004724 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009059 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003638 |
| 2 5 1 5 | 4 8 3 2 | 18 75 | (-) 5050 | 0.003527 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004328 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003644 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005240 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004173 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004798 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005633 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006353 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.006309 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003460 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004373 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005396 |
| 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004396 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.007658 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.011201 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | -0.003464 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006698 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004721 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005040 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004468 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005080 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.003882 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.004477 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.006836 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.011457 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004608 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004745 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009010 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008119 |
| 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.003769 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003837 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006329 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.008987 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004174 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.007039 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.004607 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.006862 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.012280 |
| 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003696 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005397 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.003975 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003771 |
| 5 5 6 5 | 7 11 1 2 | 58 78 | (-) 5294 | 0.003466 |
| 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003434 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003464 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006698 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007214 |
| 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004108 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.004688 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003640 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.004950 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004087 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.007716 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004679 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008227 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.008800 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003772 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.012700 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009448 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005676 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005440 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004621 |
| 5 5 2 1 | 3 4 1 3 | 24 32 | (-) 11516 | 0.003468 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.008848 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.006602 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.008584 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007472 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004198 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.005837 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004624 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.009879 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003685 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.010142 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004237 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.005805 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.007861 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.005669 |
| 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004031 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004436 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004373 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007118 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005210 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.003651 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003627 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004589 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004854 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.005060 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.003917 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.008060 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.004915 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006598 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004050 |
| 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | 0.003570 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.010281 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.007755 |
| 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003467 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004441 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | 0.003507 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003651 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (-) 14947 | 0.003421 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004530 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004757 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004050 |
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.004864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.2637 % / 0.8476 %
||T1||/||T2|| : 9.4333
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 | | 0.557732 |
| 2 1 | 1 3 | 15 | | 0.765235 |
| 5 6 | 3 1 | 54 | | 0.233794 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.023006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021083
*******************************************************************************
--------------------------
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 0.6118471752 16.6492085616
2 1.1523747710 31.3577126477
3 1.2871213871 35.0243545899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.889634864464909
@@ 3 2 -197.349107268638136
@@ 3 3 -197.214360652519957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9345 %
Double Excitation Contribution : 3.0655 %
||T1||/||T2|| : 5.6233
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 | | 0.979916 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039167 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051614 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.055981 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.071243 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.037470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5584 %
Double Excitation Contribution : 2.4416 %
||T1||/||T2|| : 6.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.890442 |
| 5 7 | 3 1 | 57 | | 0.383106 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | 2064 | 0.013363 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 2539 | 0.013363 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.007106 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | 1494 | 0.013976 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.016064 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | 4914 | 0.013837 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | 0.011341 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | 0.010908 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.012449 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.025000 |
| 3 5 1 5 | 2 13 3 2 | 16 80 | 5388 | 0.007963 |
| 3 5 1 5 | 3 13 3 2 | 17 80 | 5389 | -0.016977 |
| 1 5 3 5 | 9 10 1 1 | 33 63 | 4249 | -0.006700 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.008327 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | 5199 | -0.008747 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | 5265 | -0.007867 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.017349 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | 5334 | 0.008857 |
| 1 5 3 5 | 9 12 1 2 | 33 79 | 5337 | 0.007321 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | 5402 | 0.021770 |
| 1 5 3 5 | 7 13 1 2 | 31 80 | 5403 | 0.006547 |
| 1 5 3 5 | 13 13 1 2 | 37 80 | 5409 | 0.027130 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.018458 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.028106 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | 5347 | 0.009637 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | 5348 | 0.010841 |
| 7 5 5 5 | 1 13 1 2 | 38 80 | 5410 | 0.010655 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | 5484 | 0.013837 |
| 8 5 6 5 | 2 10 1 1 | 53 63 | 4269 | 0.006533 |
| 8 5 6 5 | 1 10 1 2 | 52 77 | 5220 | 0.007270 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.007317 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.010399 |
| 5 5 7 5 | 4 11 1 2 | 58 78 | 5294 | -0.011547 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | 5295 | -0.014877 |
| 5 5 7 5 | 6 11 1 2 | 60 78 | 5296 | 0.006763 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | 5360 | 0.017662 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | 5367 | 0.013531 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | 5578 | 0.007357 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | 5592 | 0.012489 |
| 3 6 1 6 | 1 3 2 1 | 8 84 | 5652 | 0.006676 |
| 3 6 1 6 | 2 6 3 1 | 16 87 | 5864 | 0.007534 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | 5599 | 0.013385 |
| 4 6 2 6 | 3 2 1 1 | 24 83 | 5600 | 0.007254 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | 5538 | 0.010138 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | 5541 | -0.008246 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | 5550 | 0.010028 |
| 7 6 5 6 | 7 1 1 1 | 44 82 | 5552 | 0.006258 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | 5557 | 0.009497 |
| 7 6 5 6 | 7 1 2 1 | 51 82 | 5559 | 0.006434 |
| 7 6 5 6 | 6 3 2 1 | 50 84 | 5694 | 0.008477 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | 7601 | -0.007156 |
| 3 6 2 5 | 6 6 1 1 | 15 43 | 8281 | 0.006763 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | 8960 | 0.010281 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | 8961 | -0.007077 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | 8962 | 0.008392 |
| 2 5 3 6 | 3 7 1 1 | 19 58 | 8930 | 0.008479 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | 11834 | -0.022196 |
| 7 5 1 1 | 3 9 1 3 | 3 37 | 11835 | -0.007114 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | 11910 | 0.007589 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | 11971 | 0.012187 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | 11854 | -0.017251 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | 11923 | -0.008580 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | 11799 | -0.009304 |
| 5 5 3 1 | 12 8 1 3 | 36 36 | 11800 | -0.011798 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | 11801 | -0.019821 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | 11858 | 0.007629 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | 11867 | -0.016970 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | 11868 | 0.016057 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | 11869 | -0.008522 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | 11930 | -0.012236 |
| 3 5 5 1 | 2 8 1 3 | 40 36 | 11804 | -0.007134 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.020416 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | 11815 | 0.014748 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.022393 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | 11875 | 0.020197 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | 11876 | -0.009892 |
| 3 5 5 1 | 1 9 2 3 | 46 37 | 11878 | -0.006426 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | 11950 | -0.007180 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | 11817 | 0.009548 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | 11827 | -0.015856 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | 11896 | -0.011885 |
| 1 5 7 1 | 10 9 1 3 | 65 37 | 11897 | -0.012223 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | 11963 | -0.008221 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | 11964 | 0.008073 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | 0.009925 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | 14695 | 0.011657 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | 13830 | 0.010549 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.007285 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | 14406 | 0.009462 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.012250 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | 14748 | 0.015393 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.026142 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | 14755 | 0.018437 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | 14886 | 0.009462 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | 15036 | 0.009826 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | 15043 | 0.010295 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | 15174 | -0.013907 |
| 7 2 1 6 | 4 4 2 1 | 11 86 | 15175 | -0.009418 |
| 7 2 1 6 | 3 5 1 1 | 3 87 | 15235 | -0.006368 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | 14982 | 0.010997 |
| 8 2 2 6 | 2 1 1 1 | 23 83 | 14983 | 0.006584 |
| 3 2 5 6 | 5 4 2 1 | 50 86 | 15214 | 0.006774 |
| 1 2 7 6 | 7 1 1 1 | 62 83 | 15022 | -0.007307 |
| 1 2 7 6 | 9 4 1 1 | 64 86 | 15228 | -0.006821 |
| 1 2 7 6 | 11 6 1 1 | 66 88 | 15366 | 0.006462 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.014260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197543
Printed all double excitations greater than 0.006250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4953 %
Double Excitation Contribution : 3.5047 %
||T1||/||T2|| : 5.2472
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 | | 0.234089 |
| 3 1 | 1 3 | 15 | | 0.945853 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.041308 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.053705 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.046319 |
| 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.046291 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037442
*******************************************************************************
--------------------------
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 0.5867902313 15.9673744348
2 1.0914788958 29.7006515901
3 1.2557916977 34.1718303735
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.914691808335618
@@ 3 2 -197.410003143864373
@@ 3 3 -197.245690341953974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.2525 % / 0.6800 %
||T1||/||T2|| : 10.3069
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 | | 0.984892 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028016 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.033832 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.023493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2789 %
Double Excitation Contribution (+/-): 0.1712 % / 0.5499 %
||T1||/||T2|| : 11.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.874539 |
| 5 7 | 3 1 | 57 | | 0.415586 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004252 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006496 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004252 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006496 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006105 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.004697 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004233 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005275 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006709 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.006404 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.003406 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003464 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006698 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.004607 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.006862 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004174 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.007039 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.004359 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003703 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004672 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005397 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.012280 |
| 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003696 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004328 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.004937 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.007222 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.007509 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003460 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.004724 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009059 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003638 |
| 1 5 3 5 | 7 12 1 2 | 31 79 | (-) 5335 | 0.003527 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.011201 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.011457 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.006309 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004373 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005396 |
| 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004396 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | 0.003464 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006698 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.003882 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.004477 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004608 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004745 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006329 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.008987 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009010 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008119 |
| 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.003769 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003837 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.003975 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003771 |
| 3 6 1 6 | 3 2 1 1 | 3 83 | (-) 5579 | 0.003466 |
| 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003434 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006353 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004798 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003644 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005240 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004173 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004468 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005080 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004721 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005040 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007214 |
| 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004108 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.004688 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003640 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.006836 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.004950 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004087 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.007658 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.007716 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005633 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.009879 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.005669 |
| 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004031 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.010142 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004237 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.008800 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004621 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004679 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008227 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003772 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.008584 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007472 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004198 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005440 |
| 3 5 5 1 | 2 8 1 3 | 40 36 | (-) 11804 | 0.003468 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.008848 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.006602 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.012700 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009448 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005676 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.005837 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004624 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.007861 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003685 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004436 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004373 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.010281 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.007755 |
| 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003467 |
| 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.003651 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004589 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007118 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005210 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004854 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004050 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.008060 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006598 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.005060 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.003917 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004050 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004757 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004441 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | 0.003507 |
| 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | 0.003570 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003627 |
| 1 2 7 6 | 9 4 1 1 | 64 86 | (-) 15228 | 0.003421 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.005805 |
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.004864 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.004915 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004530 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.2637 % / 0.8476 %
||T1||/||T2|| : 9.4333
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 | | 0.557732 |
| 3 1 | 1 3 | 15 | | 0.765235 |
| 5 7 | 3 1 | 57 | | 0.233794 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.023006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021083
*******************************************************************************
--------------------------
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 0.9550440934 25.9880717634
2 0.9588771626 26.0923748808
3 1.3725134082 37.3479896842
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.546437946227798
@@ 4 2 -197.542604877074666
@@ 4 3 -197.128968631432571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4294 %
Double Excitation Contribution : 2.5706 %
||T1||/||T2|| : 6.1565
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 | | 0.693791 |
| 7 6 | 1 1 | 30 | | -0.693791 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040667 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040667 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040667 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1568 %
Double Excitation Contribution : 2.8432 %
||T1||/||T2|| : 5.8456
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 | | 0.693744 |
| 7 6 | 1 1 | 30 | | 0.693744 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.042861 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048994 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042861 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9879 %
Double Excitation Contribution : 6.0121 %
||T1||/||T2|| : 3.9539
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 | | 0.682805 |
| 3 2 | 1 1 | 10 | | 0.682805 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.079529 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.067246 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.067246 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.079529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049039
*******************************************************************************
--------------------------
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 0.9321133104 25.3640934171
2 0.9554051636 25.9978969822
3 1.3615803226 37.0504852921
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.569368729222958
@@ 4 2 -197.546076876068497
@@ 4 3 -197.139901717004818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1825 % / 0.5652 %
||T1||/||T2|| : 11.5210
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 | | 0.697581 |
| 7 6 | 1 1 | 30 | | 0.697581 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019143 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1509 %
Double Excitation Contribution (+/-): 0.1907 % / 0.6584 %
||T1||/||T2|| : 10.8064
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 | | 0.700012 |
| 7 6 | 1 1 | 30 | | -0.700012 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023332 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.3116 % / 1.1898 %
||T1||/||T2|| : 8.0997
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 | | 0.695780 |
| 3 2 | 1 1 | 10 | | 0.695780 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.033637 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.033637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024506
*******************************************************************************
--------------------------
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 0.7103356158 19.3292153595
2 0.7536537792 20.5079625461
3 1.1671810707 31.7606125574
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.791146423844538
@@ 5 2 -197.747828260479878
@@ 5 3 -197.334300968942955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2937 %
Double Excitation Contribution : 2.7063 %
||T1||/||T2|| : 5.9959
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 | | -0.696314 |
| 3 7 | 1 1 | 90 | | 0.696314 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046685 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.048868 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046685 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.048868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0897 %
Double Excitation Contribution : 2.9103 %
||T1||/||T2|| : 5.7759
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 | | 0.694275 |
| 3 7 | 1 1 | 90 | | 0.694275 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046256 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047328 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046256 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5456 %
Double Excitation Contribution : 3.4544 %
||T1||/||T2|| : 5.2866
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 | | 0.966762 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.044747 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.052002 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.052002 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.047730 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.050967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037172
*******************************************************************************
--------------------------
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 0.6632805546 18.0487820115
2 0.6932420699 18.8640763136
3 1.1326309705 30.8204565073
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.838201484997114
@@ 5 2 -197.808239969777901
@@ 5 3 -197.368851069110747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2982 %
Double Excitation Contribution (+/-): 0.2222 % / 0.4796 %
||T1||/||T2|| : 11.8947
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 | | 0.698120 |
| 3 7 | 1 1 | 90 | | 0.698120 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020319 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1970 % / 0.5950 %
||T1||/||T2|| : 11.1921
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 | | 0.702254 |
| 3 7 | 1 1 | 90 | | -0.702254 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020699 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9911 %
Double Excitation Contribution (+/-): 0.3014 % / 0.7075 %
||T1||/||T2|| : 9.9055
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 | | 0.964555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.020157 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.022492 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.026314 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.022492 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.026314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020089
*******************************************************************************
--------------------------
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 0.6393964418 17.3988622393
2 0.7933966278 21.5894204699
3 1.2811328884 34.8613992513
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.862085597879457
@@ 6 2 -197.708085411845047
@@ 6 3 -197.220349151206278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1588 %
Double Excitation Contribution : 2.8412 %
||T1||/||T2|| : 5.8477
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 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.037062 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.039687 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064670 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8962 %
Double Excitation Contribution : 3.1038 %
||T1||/||T2|| : 5.5874
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 | | 0.971030 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.036293 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.071661 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037169 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.053888 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.038992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2705 %
Double Excitation Contribution : 5.7295 %
||T1||/||T2|| : 4.0563
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 | | 0.961059 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.064576 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.103992 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.050187 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.071472 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047873
*******************************************************************************
--------------------------
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 0.6203844702 16.8815201753
2 0.7833300558 21.3154951110
3 1.2642961393 34.4032480015
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.881097569489327
@@ 6 2 -197.718151983865596
@@ 6 3 -197.237185900350653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1622 %
Double Excitation Contribution (+/-): 0.2258 % / 0.6120 %
||T1||/||T2|| : 10.8791
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 | | 0.989213 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.020901 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028712 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0841 %
Double Excitation Contribution (+/-): 0.2279 % / 0.6880 %
||T1||/||T2|| : 10.4014
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 | | 0.986880 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.032267 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.021445 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.027802 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1969 %
Double Excitation Contribution (+/-): 0.4196 % / 1.3835 %
||T1||/||T2|| : 7.3797
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 | | 0.970900 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.033575 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.050295 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.035843 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.028639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026856
*******************************************************************************
--------------------------
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 0.6393964418 17.3988622393
2 0.7933966278 21.5894204699
3 1.2811328884 34.8613992513
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.862085597879457
@@ 7 2 -197.708085411845047
@@ 7 3 -197.220349151206307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1588 %
Double Excitation Contribution : 2.8412 %
||T1||/||T2|| : 5.8477
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 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.037062 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046618 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064670 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.039687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8962 %
Double Excitation Contribution : 3.1038 %
||T1||/||T2|| : 5.5874
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 | | 0.971030 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.036293 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.053888 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.071661 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037169 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.038992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2705 %
Double Excitation Contribution : 5.7295 %
||T1||/||T2|| : 4.0563
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 | | 0.961059 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.064576 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.103992 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.050187 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.057109 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.071472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047873
*******************************************************************************
--------------------------
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 0.6203844702 16.8815201753
2 0.7833300558 21.3154951110
3 1.2642961393 34.4032480015
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.881097569489327
@@ 7 2 -197.718151983865596
@@ 7 3 -197.237185900350653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1622 %
Double Excitation Contribution (+/-): 0.2258 % / 0.6120 %
||T1||/||T2|| : 10.8791
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 | | 0.989213 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024102 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028712 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.020901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0841 %
Double Excitation Contribution (+/-): 0.2279 % / 0.6880 %
||T1||/||T2|| : 10.4014
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 | | 0.986880 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.021445 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.027802 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.032267 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1969 %
Double Excitation Contribution (+/-): 0.4196 % / 1.3835 %
||T1||/||T2|| : 7.3797
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 | | 0.970900 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.033575 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.050295 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.028639 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.035843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026856
*******************************************************************************
--------------------------
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 0.7103355403 19.3292133062
2 0.7136364984 19.4190369445
3 1.5805997748 43.0103077555
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.791146499302670
@@ 8 2 -197.787845541232485
@@ 8 3 -196.920882264797029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2938 %
Double Excitation Contribution : 2.7062 %
||T1||/||T2|| : 5.9960
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 | | 0.696314 |
| 3 6 | 1 1 | 30 | | 0.696314 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.036365 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043745 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036365 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197275
Printed all double excitations greater than 0.032901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4146 %
Double Excitation Contribution : 2.5854 %
||T1||/||T2|| : 6.1383
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 | | 0.696594 |
| 3 6 | 1 1 | 30 | | -0.696594 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.034691 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.043318 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034691 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0875 %
Double Excitation Contribution : 99.9125 %
||T1||/||T2|| : 0.0296
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 | | 0.006601 |
| 2 7 | 2 1 | 38 | | 0.010127 |
| 3 6 | 1 1 | 30 | | 0.006601 |
| 3 6 | 2 1 | 31 | | 0.010127 |
| 6 3 | 1 1 | 17 | | -0.016443 |
| 7 2 | 1 1 | 10 | | -0.016440 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.651942 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.651918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.005917
Printed all double excitations greater than 0.199912
*******************************************************************************
--------------------------
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 0.6932423866 18.8640849314
2 0.7154698792 19.4689257738
3 1.5736433283 42.8210132152
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.808239653080477
@@ 8 2 -197.786012160435661
@@ 8 3 -196.927838711367400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2080 %
Double Excitation Contribution (+/-): 0.1970 % / 0.5950 %
||T1||/||T2|| : 11.1923
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 | | 0.702253 |
| 3 6 | 1 1 | 30 | | 0.702253 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020671 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1433 %
Double Excitation Contribution (+/-): 0.2138 % / 0.6429 %
||T1||/||T2|| : 10.7580
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 | | 0.702761 |
| 3 6 | 1 1 | 30 | | -0.702761 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020843 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6780 %
Double Excitation Contribution (+/-): 0.1417 % / 99.1803 %
||T1||/||T2|| : 0.0826
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 | | -0.056874 |
| 7 2 | 1 1 | 10 | | -0.056864 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.670831 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.670737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.016468
Printed all double excitations greater than 0.199321
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 : -198.5014820396442019
Iter. 1: Coupled cluster CC3 energy : -198.5114898703077131
Iter. 2: Coupled cluster CC3 energy : -198.5113153676498712
Iter. 3: Coupled cluster CC3 energy : -198.5114135342639656
Iter. 4: Coupled cluster CC3 energy : -198.5114321154817674
Iter. 5: Coupled cluster CC3 energy : -198.5114297286333169
Iter. 6: Coupled cluster CC3 energy : -198.5114297806510137
Iter. 7: Coupled cluster CC3 energy : -198.5114298345706629
Iter. 8: Coupled cluster CC3 energy : -198.5114298249588956
CC3 energy converged to within 0.10D-07 is -198.511429824959
Final 2-norm of the CC vector function: 2.07483877D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.5014820396
Total CC3 energy: -198.5114298250
+--------------------------------------------+
! 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= 1.256208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9607553485 26.1434829210
2 1.0682777427 29.0693160994
3 1.2560863876 34.1798492949
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.550674476415651
@@ 1 2 -197.443152082266266
@@ 1 3 -197.255343437320903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2308 %
Double Excitation Contribution : 2.7692 %
||T1||/||T2|| : 5.9255
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 | | 0.693956 |
| 7 7 | 1 1 | 89 | | -0.693956 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034823 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034823 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052638 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4177 %
Double Excitation Contribution : 3.5823 %
||T1||/||T2|| : 5.1879
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 | | 0.658888 |
| 7 7 | 1 1 | 89 | | 0.658888 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051796 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075672 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4594 %
Double Excitation Contribution : 4.5406 %
||T1||/||T2|| : 4.5851
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 | | 0.940865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043863 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.056121 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.056121 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.053649 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
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= 1.256086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960755 26.143477
2 1.068277 29.069307
3 1.256086 34.179843
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.255343651232266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2308 %
Double Excitation Contribution : 2.7692 %
||T1||/||T2|| : 5.9255
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 | | 0.693956 |
| 7 7 | 1 1 | 89 | | -0.693956 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034823 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034823 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052638 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4177 %
Double Excitation Contribution : 3.5823 %
||T1||/||T2|| : 5.1879
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 | | 0.658888 |
| 7 7 | 1 1 | 89 | | 0.658888 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051796 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075672 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4594 %
Double Excitation Contribution : 4.5406 %
||T1||/||T2|| : 4.5851
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 | | 0.940865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043863 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.056121 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.056121 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.053649 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
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= 1.068277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960564 26.138276
2 1.067988 29.061434
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= 1.067988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960564 26.138264
2 1.067987 29.061416
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.443442402553899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2504 %
Double Excitation Contribution : 2.7496 %
||T1||/||T2|| : 5.9472
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 | | 0.694028 |
| 7 7 | 1 1 | 89 | | -0.694028 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034687 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034687 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052294 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4548 %
Double Excitation Contribution : 3.5452 %
||T1||/||T2|| : 5.2161
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 | | 0.659099 |
| 7 7 | 1 1 | 89 | | 0.659099 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.051372 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.074887 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960464 26.135560
Converged root to diff. 0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.550965626531195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2607 %
Double Excitation Contribution : 2.7393 %
||T1||/||T2|| : 5.9586
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 | | 0.694066 |
| 7 7 | 1 1 | 89 | | -0.694066 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.034617 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.034617 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.052118 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.052118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033102
--------------------------
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= 1.183124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8979922751 24.4356128166
2 0.9346037453 25.4318615961
3 1.1846078128 32.2348183311
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.613437549810982
@@ 1 2 -197.576826079706933
@@ 1 3 -197.326822012200779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2867 %
Double Excitation Contribution (+/-): 0.3513 % / 0.3620 %
||T1||/||T2|| : 11.7984
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 | | 0.681939 |
| 7 7 | 1 1 | 89 | | 0.681939 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.2151 % / 0.6754 %
||T1||/||T2|| : 10.5497
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 | | -0.697027 |
| 7 7 | 1 1 | 89 | | 0.697027 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.040265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8185 %
Double Excitation Contribution (+/-): 0.3259 % / 0.8556 %
||T1||/||T2|| : 9.1452
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 | | 0.943170 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.027621 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.027621 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.024625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021740
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= 1.184608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897995 24.435699
2 0.934607 25.431949
3 1.184612 32.234923
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.326818181139600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2867 %
Double Excitation Contribution (+/-): 0.3513 % / 0.3620 %
||T1||/||T2|| : 11.7984
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 | | 0.681939 |
| 7 7 | 1 1 | 89 | | 0.681939 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.2151 % / 0.6754 %
||T1||/||T2|| : 10.5497
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 | | -0.697027 |
| 7 7 | 1 1 | 89 | | 0.697027 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.040265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8185 %
Double Excitation Contribution (+/-): 0.3259 % / 0.8556 %
||T1||/||T2|| : 9.1452
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 | | 0.943170 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.027621 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.027621 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.024625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021740
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897672 24.426897
2 0.934323 25.424222
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897671 24.426883
2 0.934322 25.424207
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.577107381658891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2934 %
Double Excitation Contribution (+/-): 0.3469 % / 0.3597 %
||T1||/||T2|| : 11.8543
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 | | 0.681960 |
| 7 7 | 1 1 | 89 | | 0.681960 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1180 %
Double Excitation Contribution (+/-): 0.2133 % / 0.6687 %
||T1||/||T2|| : 10.6012
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 | | -0.697060 |
| 7 7 | 1 1 | 89 | | 0.697060 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.039864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.897671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897631 24.425785
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.613798710720374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2943 %
Double Excitation Contribution (+/-): 0.3464 % / 0.3594 %
||T1||/||T2|| : 11.8615
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 | | 0.681963 |
| 7 7 | 1 1 | 89 | | 0.681963 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.032117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016802
*******************************************************************************
--------------------------
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= 1.287121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6153021246 16.7432225188
2 1.1518995724 31.3447818351
3 1.2878779424 35.0449415050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.896127700319312
@@ 2 2 -197.359530252585756
@@ 2 3 -197.223551882601782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9311
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 | | 0.975293 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.059235 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.086238 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.044029 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070458 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0628 %
Double Excitation Contribution : 2.9372 %
||T1||/||T2|| : 5.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.887074 |
| 5 6 | 3 1 | 54 | | 0.384821 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037602 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.036267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2678 %
Double Excitation Contribution : 4.7322 %
||T1||/||T2|| : 4.4868
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 | | 0.274714 |
| 2 1 | 1 3 | 15 | | 0.928612 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.058424 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.054131 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.048665 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072789 |
| 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.049003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043507
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= 1.287878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615304 16.743286
2 1.151899 31.344779
3 1.287879 35.044968
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.223550926467794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9311
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 | | 0.975293 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.059235 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.086238 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.044029 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070458 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0628 %
Double Excitation Contribution : 2.9372 %
||T1||/||T2|| : 5.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.887074 |
| 5 6 | 3 1 | 54 | | 0.384821 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037602 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.036267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2678 %
Double Excitation Contribution : 4.7322 %
||T1||/||T2|| : 4.4868
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 | | 0.274714 |
| 2 1 | 1 3 | 15 | | 0.928612 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.058424 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.054131 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.048665 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.072789 |
| 4 1 7 5 | 1 8 1 1 | 66 64 | 13734 | 0.049003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043507
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= 1.151899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614987 16.734636
2 1.151944 31.345998
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.359485566934865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0894 %
Double Excitation Contribution : 3.9106 %
||T1||/||T2|| : 4.9570
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 | | 0.975501 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058933 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.085537 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.043758 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.069752 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.044946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0812 %
Double Excitation Contribution : 2.9188 %
||T1||/||T2|| : 5.7672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.887258 |
| 5 6 | 3 1 | 54 | | 0.384600 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.037138 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034169
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614028 16.708562
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614026 16.708510
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.897403375202146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2148 %
Double Excitation Contribution : 3.7852 %
||T1||/||T2|| : 5.0417
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 | | 0.976163 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057949 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.083301 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.042874 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.067515 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.044109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038911
*******************************************************************************
--------------------------
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= 1.255792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5908076803 16.0766947838
2 1.0911299698 29.6911568302
3 1.2551910941 34.1554871193
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.920622144621831
@@ 2 2 -197.420299855198436
@@ 2 3 -197.256238730827135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7890 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8798 %
||T1||/||T2|| : 9.0319
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 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041266 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.030185 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034995 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6558 %
||T1||/||T2|| : 10.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.872572 |
| 5 6 | 3 1 | 54 | | 0.418871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004466 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006837 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006727 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005026 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007611 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004847 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005961 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006991 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004466 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006837 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006184 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008023 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008313 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005258 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004078 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005195 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009561 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003805 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004691 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003774 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005490 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004259 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004901 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005921 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006621 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008787 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003800 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004854 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005972 |
| 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004660 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008761 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012703 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006995 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004975 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005217 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004690 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005330 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004875 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005724 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009912 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015833 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.005003 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009771 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008767 |
| 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004031 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003989 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006934 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009843 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004861 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008471 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005661 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008306 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013831 |
| 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003857 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005952 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004120 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003944 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006995 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007690 |
| 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004399 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005220 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003775 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006720 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004877 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008904 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004890 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008485 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009375 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013947 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009982 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005856 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005713 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004799 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009494 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007112 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009401 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007981 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004321 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006091 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004783 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010422 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003820 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011050 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004506 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006217 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008339 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006097 |
| 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004446 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004730 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004691 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007960 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005781 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004480 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004153 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005373 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003862 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004817 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006088 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.007033 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004381 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011407 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005586 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007440 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004360 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011779 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008853 |
| 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003972 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004677 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003774 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004803 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005011 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004360 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004635 |
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.003704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9446 %
Double Excitation Contribution (+/-): 0.4477 % / 1.6077 %
||T1||/||T2|| : 6.9030
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 | | 0.614382 |
| 2 1 | 1 3 | 15 | | 0.711740 |
| 5 6 | 3 1 | 54 | | 0.238395 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.060291 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.036724 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.044188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028674
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= 1.255191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590805 16.076619
2 1.091130 29.691150
3 1.255190 34.155449
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.256240124453541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7890 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8798 %
||T1||/||T2|| : 9.0319
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 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041266 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.030185 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034995 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6558 %
||T1||/||T2|| : 10.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.872572 |
| 5 6 | 3 1 | 54 | | 0.418871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004466 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006837 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006727 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005026 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007611 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004848 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005961 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006991 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004466 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006837 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006184 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008023 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008313 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005258 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004078 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005195 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009561 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003805 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004691 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003774 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005490 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004259 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004901 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005921 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006621 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008787 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003800 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004854 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005972 |
| 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004660 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008761 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012703 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006995 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004975 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005217 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004690 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005330 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004875 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005724 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009912 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015833 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.005003 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009771 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008767 |
| 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004031 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003989 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006934 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009843 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004860 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008471 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005661 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008306 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013831 |
| 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003857 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005952 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004120 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003944 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006995 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007690 |
| 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004399 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005220 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003775 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006720 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004877 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008904 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004890 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008485 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009375 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013947 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009982 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005856 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005713 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004799 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009494 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007112 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009401 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007981 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004321 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006091 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004783 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010422 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003820 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011050 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004506 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006217 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008339 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006097 |
| 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004446 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004730 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004691 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007960 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005781 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004480 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004153 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005373 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003862 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004817 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006088 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.007033 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004381 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011407 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005586 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007440 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004360 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011779 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008853 |
| 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003972 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004677 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003774 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004803 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005011 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004360 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004635 |
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.003704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9446 %
Double Excitation Contribution (+/-): 0.4477 % / 1.6077 %
||T1||/||T2|| : 6.9030
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 | | 0.614382 |
| 2 1 | 1 3 | 15 | | 0.711740 |
| 5 6 | 3 1 | 54 | | 0.238396 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.060291 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.036724 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.044188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028674
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= 1.091130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590415 16.066005
2 1.091178 29.692464
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.420251816758906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8038 %
Double Excitation Contribution (+/-): 0.3269 % / 0.8692 %
||T1||/||T2|| : 9.0885
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 | | 0.983362 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.040864 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.029791 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.034601 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.021892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.2003 % / 0.6514 %
||T1||/||T2|| : 10.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.872705 |
| 5 6 | 3 1 | 54 | | 0.418618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | -0.004462 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | -0.006831 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.006708 |
| 1 1 2 1 | 4 5 1 3 | 25 31 | (+) 2065 | 0.005018 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.007560 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (+) 2084 | 0.004818 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | (-) 2084 | -0.005931 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006986 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004462 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006831 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.006124 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.008005 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | -0.008291 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005220 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.004061 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | 0.004751 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (-) 4980 | 0.005169 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.009552 |
| 2 5 1 5 | 3 8 3 2 | 17 75 | (+) 5049 | 0.003801 |
| 2 5 1 5 | 4 8 3 2 | 18 75 | (-) 5050 | 0.003697 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004683 |
| 2 5 1 5 | 2 11 3 2 | 16 78 | (-) 5252 | -0.003771 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | -0.005484 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | 0.004257 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.004898 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | 0.005915 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.006616 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.008616 |
| 1 5 2 5 | 2 7 1 2 | 23 74 | (-) 4987 | 0.003778 |
| 1 5 2 5 | 9 8 1 2 | 30 75 | (-) 5062 | -0.004845 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | -0.005958 |
| 1 5 2 5 | 12 8 1 2 | 33 75 | (+) 5065 | -0.004655 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | 0.008725 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | -0.012652 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | -0.006990 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | 0.004970 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | -0.005213 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | 0.004684 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | -0.005324 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.004826 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.005661 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.009705 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015563 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | (-) 5008 | 0.004987 |
| 6 5 5 5 | 2 7 2 2 | 46 74 | (-) 5010 | 0.004864 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | 0.009755 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | -0.008754 |
| 6 5 5 5 | 7 8 1 2 | 44 75 | (+) 5076 | -0.004026 |
| 6 5 5 5 | 1 8 2 2 | 45 75 | (+) 5077 | 0.003988 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | 0.006921 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | -0.009823 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.004833 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.008400 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.005607 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.008236 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.013772 |
| 5 5 6 5 | 8 7 1 2 | 59 74 | (-) 5023 | 0.003855 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.005925 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | 0.004119 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | -0.003939 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006990 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.007680 |
| 4 3 1 1 | 3 4 2 3 | 6 18 | (+) 7197 | -0.004392 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.005199 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003773 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.006626 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.004850 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | -0.008865 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.004885 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | 0.008482 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009359 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.003841 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.013915 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.009970 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.005854 |
| 6 5 1 1 | 7 6 1 3 | 7 34 | (-) 11635 | 0.005705 |
| 6 5 1 1 | 7 6 2 3 | 14 34 | (-) 11642 | 0.004795 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.009479 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | -0.007103 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009377 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.007970 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004320 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | 0.006086 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | -0.004781 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010407 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | 0.003818 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | 0.011031 |
| 2 5 5 1 | 3 6 2 3 | 48 34 | (-) 11676 | -0.004499 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006204 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008326 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | -0.006087 |
| 1 5 6 1 | 11 5 1 3 | 63 33 | (-) 11623 | -0.004436 |
| 1 5 6 1 | 2 6 1 3 | 54 34 | (-) 11682 | 0.004727 |
| 1 5 6 1 | 3 6 1 3 | 55 34 | (-) 11683 | -0.004684 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.007937 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | -0.005768 |
| 6 1 1 5 | 3 8 1 2 | 3 77 | (-) 14555 | 0.004403 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.004057 |
| 6 1 1 5 | 3 8 2 2 | 10 77 | (-) 14562 | 0.005258 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.003857 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004813 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.006040 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.006935 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004367 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.011217 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005567 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.007415 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | -0.004353 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.011734 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | -0.008823 |
| 1 1 6 5 | 6 7 1 2 | 58 76 | (-) 14542 | 0.003948 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004672 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | -0.003772 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004797 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.005006 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004353 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.004546 |
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | -0.005371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003692
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589496 16.041004
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589493 16.040927
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.921936574296467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.3165 % / 0.8431 %
||T1||/||T2|| : 9.2324
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 | | 0.983594 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.039841 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.028815 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.033624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
*******************************************************************************
--------------------------
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= 1.287121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6153021246 16.7432225188
2 1.1518995724 31.3447818351
3 1.2878779424 35.0449415050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.896127700319283
@@ 3 2 -197.359530252585756
@@ 3 3 -197.223551882601811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9311
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 | | 0.975293 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045204 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.059235 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070458 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.086238 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.044029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0628 %
Double Excitation Contribution : 2.9372 %
||T1||/||T2|| : 5.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.887074 |
| 5 7 | 3 1 | 57 | | 0.384821 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037602 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.036267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2678 %
Double Excitation Contribution : 4.7322 %
||T1||/||T2|| : 4.4868
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 | | 0.274714 |
| 3 1 | 1 3 | 15 | | 0.928612 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.048665 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.058424 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.054131 |
| 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.049003 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043507
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= 1.287878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615304 16.743286
2 1.151899 31.344779
3 1.287879 35.044968
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.223550926467823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9311
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 | | 0.975293 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045204 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.059235 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070458 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.086238 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.044029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0628 %
Double Excitation Contribution : 2.9372 %
||T1||/||T2|| : 5.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.887074 |
| 5 7 | 3 1 | 57 | | 0.384821 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037602 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.036267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2678 %
Double Excitation Contribution : 4.7322 %
||T1||/||T2|| : 4.4868
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 | | 0.274714 |
| 3 1 | 1 3 | 15 | | 0.928612 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.048665 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.058424 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.054131 |
| 1 1 7 5 | 11 8 1 1 | 66 64 | 13734 | 0.049003 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.072789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043507
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= 1.151899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614987 16.734636
2 1.151944 31.345998
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.359485566934836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0894 %
Double Excitation Contribution : 3.9106 %
||T1||/||T2|| : 4.9570
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 | | 0.975501 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.044946 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058933 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.069752 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.085537 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.043758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0812 %
Double Excitation Contribution : 2.9188 %
||T1||/||T2|| : 5.7672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.887258 |
| 5 7 | 3 1 | 57 | | 0.384600 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.037138 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034169
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614028 16.708562
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614026 16.708510
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.897403375202146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2148 %
Double Excitation Contribution : 3.7852 %
||T1||/||T2|| : 5.0417
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 | | 0.976163 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.044109 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057949 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.067515 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.083301 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.042874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038911
*******************************************************************************
--------------------------
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= 1.255792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5908076803 16.0766947838
2 1.0911299698 29.6911568302
3 1.2551910941 34.1554871193
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.920622144621831
@@ 3 2 -197.420299855198436
@@ 3 3 -197.256238730827135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7890 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8798 %
||T1||/||T2|| : 9.0319
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 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022047 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034995 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041266 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.030185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6558 %
||T1||/||T2|| : 10.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.872572 |
| 5 7 | 3 1 | 57 | | 0.418871 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004466 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006837 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004466 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006837 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006727 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005026 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004847 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005961 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006991 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007611 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006995 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005661 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008306 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004861 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008471 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005258 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004078 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005952 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013831 |
| 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003857 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004691 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006184 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008023 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008313 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003800 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005195 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009561 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003805 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012703 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015833 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008787 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004854 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005972 |
| 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004660 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006995 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004875 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005724 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.005003 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006934 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009843 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009771 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008767 |
| 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004031 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003989 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004120 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003944 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006621 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004901 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003774 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005490 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004259 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004690 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005330 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004975 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005217 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007690 |
| 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004399 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005220 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003775 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009912 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006720 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004877 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008761 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008904 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005921 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010422 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006097 |
| 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004446 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011050 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004506 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009375 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004799 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004890 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008485 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009401 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007981 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004321 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005713 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009494 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007112 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013947 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009982 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005856 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006091 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004783 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008339 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003820 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004730 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004691 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011779 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008853 |
| 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003972 |
| 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005373 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004817 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007960 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005781 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004480 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006088 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004360 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011407 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007440 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.007033 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004381 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004360 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005011 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004677 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003862 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006217 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004635 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004153 |
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005385 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005586 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004803 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.003704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9446 %
Double Excitation Contribution (+/-): 0.4477 % / 1.6077 %
||T1||/||T2|| : 6.9030
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 | | 0.614382 |
| 3 1 | 1 3 | 15 | | 0.711740 |
| 5 7 | 3 1 | 57 | | 0.238395 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.044188 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.060291 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.036724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028674
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= 1.255191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590805 16.076619
2 1.091130 29.691150
3 1.255190 34.155449
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.256240124453541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7890 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8798 %
||T1||/||T2|| : 9.0319
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 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022047 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034995 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041266 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.030185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6558 %
||T1||/||T2|| : 10.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.872572 |
| 5 7 | 3 1 | 57 | | 0.418871 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004466 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006837 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004466 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006837 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006727 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005026 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004848 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005961 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006991 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007611 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006995 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005661 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008306 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004860 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008471 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005258 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004078 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005952 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013831 |
| 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003857 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004691 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006184 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008023 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008313 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003800 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005195 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009561 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003805 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012703 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015833 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008787 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004854 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005972 |
| 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004660 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006995 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004875 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005724 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.005003 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006934 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009843 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009771 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008767 |
| 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004031 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003989 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004120 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003944 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006621 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004901 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003774 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005490 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004259 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004690 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005330 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004975 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005217 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007690 |
| 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004399 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005220 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003775 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009912 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006720 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004877 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008761 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008904 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005921 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010422 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006097 |
| 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004446 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011050 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004506 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009375 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004799 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004890 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008485 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009401 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007981 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004321 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005713 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009494 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007112 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013947 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009982 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005856 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006091 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004783 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008339 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003820 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004730 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004691 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011779 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008853 |
| 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003972 |
| 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005373 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004817 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007960 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005781 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004480 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006088 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004360 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011407 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007440 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.007033 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004381 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004360 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005011 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004677 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003862 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006217 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004635 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004153 |
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005385 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005586 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004803 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.003704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9446 %
Double Excitation Contribution (+/-): 0.4477 % / 1.6077 %
||T1||/||T2|| : 6.9030
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 | | 0.614382 |
| 3 1 | 1 3 | 15 | | 0.711740 |
| 5 7 | 3 1 | 57 | | 0.238396 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.044188 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.060291 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.036724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028674
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= 1.091130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590415 16.066005
2 1.091178 29.692464
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.420251816758906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8038 %
Double Excitation Contribution (+/-): 0.3269 % / 0.8692 %
||T1||/||T2|| : 9.0885
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 | | 0.983362 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.021892 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.034601 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.040864 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.029791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.2003 % / 0.6514 %
||T1||/||T2|| : 10.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.872705 |
| 5 7 | 3 1 | 57 | | 0.418618 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004462 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006831 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | 0.004462 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | 0.006831 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.006708 |
| 7 1 5 1 | 1 9 1 3 | 38 35 | (+) 2350 | 0.005018 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (+) 2362 | 0.004818 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | (-) 2362 | -0.005931 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006986 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.007560 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006990 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.005607 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.008236 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.004833 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.008400 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005220 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.004061 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | 0.004751 |
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.005925 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.013772 |
| 3 5 1 5 | 4 12 2 2 | 11 79 | (-) 5315 | 0.003855 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004683 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.006124 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.008005 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | -0.008291 |
| 1 5 3 5 | 5 11 1 2 | 29 78 | (-) 5265 | 0.003778 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (-) 5272 | 0.005169 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.009552 |
| 1 5 3 5 | 6 12 1 2 | 30 79 | (+) 5334 | 0.003801 |
| 1 5 3 5 | 7 12 1 2 | 31 79 | (-) 5335 | 0.003697 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | -0.012652 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015563 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.008616 |
| 7 5 5 5 | 6 12 1 2 | 43 79 | (-) 5347 | -0.004845 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | -0.005958 |
| 7 5 5 5 | 2 12 2 2 | 46 79 | (+) 5350 | -0.004655 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | 0.006990 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.004826 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.005661 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | (-) 5293 | 0.004987 |
| 5 5 7 5 | 5 11 1 2 | 59 78 | (-) 5295 | 0.004864 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | 0.006921 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | -0.009823 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | 0.009755 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | -0.008754 |
| 5 5 7 5 | 10 12 1 2 | 64 79 | (+) 5368 | -0.004026 |
| 5 5 7 5 | 11 12 1 2 | 65 79 | (+) 5369 | 0.003988 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | 0.004119 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | -0.003939 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | -0.006616 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | -0.004898 |
| 1 6 3 6 | 5 1 1 1 | 29 82 | (-) 5537 | -0.003771 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | -0.005484 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | 0.004257 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | 0.004684 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | -0.005324 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | 0.004970 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | -0.005213 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.007680 |
| 4 1 1 2 | 3 8 2 1 | 6 29 | (+) 7670 | -0.004392 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.005199 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003773 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.009705 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.006626 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.004850 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | -0.008725 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | -0.008865 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | -0.005915 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010407 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | -0.006087 |
| 7 5 1 1 | 4 10 2 3 | 11 38 | (-) 11911 | -0.004436 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | 0.011031 |
| 7 5 1 1 | 3 11 1 3 | 3 39 | (-) 11971 | -0.004499 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009359 |
| 8 5 2 1 | 2 10 1 3 | 23 38 | (-) 11923 | 0.004795 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.004885 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | 0.008482 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.003841 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009377 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.007970 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004320 |
| 5 5 3 1 | 6 10 1 3 | 30 38 | (-) 11930 | 0.005705 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.009479 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | -0.007103 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.013915 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.009970 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.005854 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | 0.006086 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | -0.004781 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008326 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | 0.003818 |
| 1 5 7 1 | 8 10 1 3 | 63 38 | (-) 11963 | 0.004727 |
| 1 5 7 1 | 9 10 1 3 | 64 38 | (-) 11964 | -0.004684 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.011734 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | -0.008823 |
| 7 1 1 5 | 6 12 1 2 | 6 81 | (-) 14830 | 0.003948 |
| 7 1 1 5 | 5 12 3 2 | 19 81 | (-) 14843 | 0.005258 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004813 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.007937 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | -0.005768 |
| 5 1 3 5 | 2 12 1 2 | 26 81 | (-) 14850 | 0.004403 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.006040 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004353 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.011217 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.007415 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.006935 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004367 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | 0.004353 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.005006 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004672 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.003857 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006204 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.004546 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.004057 |
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | -0.005371 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005567 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004797 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | 0.003772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003692
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589496 16.041004
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589493 16.040927
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.921936574296438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.3165 % / 0.8431 %
||T1||/||T2|| : 9.2324
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 | | 0.983594 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.033624 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.039841 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.028815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
*******************************************************************************
--------------------------
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= 1.372513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9574151823 26.0525923731
2 0.9608882953 26.1471005872
3 1.3509433000 36.7610371815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.554014642691158
@@ 4 2 -197.550541529625008
@@ 4 3 -197.160486524984037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9103 %
Double Excitation Contribution : 3.0897 %
||T1||/||T2|| : 5.6005
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 | | 0.691890 |
| 7 6 | 1 1 | 30 | | -0.691890 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.047335 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.047335 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047335 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5785 %
Double Excitation Contribution : 3.4215 %
||T1||/||T2|| : 5.3129
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 | | 0.691624 |
| 7 6 | 1 1 | 30 | | 0.691624 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.049662 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.055739 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049662 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.055739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1415 %
Double Excitation Contribution : 67.8585 %
||T1||/||T2|| : 0.6882
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 | | 0.399478 |
| 3 2 | 1 1 | 10 | | 0.399478 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.691850 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.263603 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.263603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.113387
Printed all double excitations greater than 0.164753
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= 1.350943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957388 26.051862
2 0.960865 26.146464
3 1.351692 36.781410
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= 1.351692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957390 26.051894
2 0.960866 26.146494
3 1.351666 36.780714
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.159763398842898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9131 %
Double Excitation Contribution : 3.0869 %
||T1||/||T2|| : 5.6032
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 | | 0.691902 |
| 7 6 | 1 1 | 30 | | -0.691902 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.047299 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.047299 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047299 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5818 %
Double Excitation Contribution : 3.4182 %
||T1||/||T2|| : 5.3155
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 | | 0.691636 |
| 7 6 | 1 1 | 30 | | 0.691636 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.049626 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.055702 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049626 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7973 %
Double Excitation Contribution : 66.2027 %
||T1||/||T2|| : 0.7145
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 | | 0.409626 |
| 3 2 | 1 1 | 10 | | 0.409626 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.680894 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.262008 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.262008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.116271
Printed all double excitations greater than 0.162730
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956944 26.039775
2 0.960466 26.135604
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956944 26.039761
2 0.960465 26.135591
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.550964484333207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9627 %
Double Excitation Contribution : 3.0373 %
||T1||/||T2|| : 5.6502
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 | | 0.692081 |
| 7 6 | 1 1 | 30 | | -0.692081 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046589 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046589 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046589 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6381 %
Double Excitation Contribution : 3.3619 %
||T1||/||T2|| : 5.3614
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 | | 0.691839 |
| 7 6 | 1 1 | 30 | | 0.691839 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048914 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.054978 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048914 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.054978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036671
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956939 26.039641
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.554490581306510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9627 %
Double Excitation Contribution : 3.0373 %
||T1||/||T2|| : 5.6502
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 | | 0.692081 |
| 7 6 | 1 1 | 30 | | -0.692081 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046589 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046589 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046589 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
*******************************************************************************
--------------------------
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= 1.361580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9348378035 25.4382306454
2 0.9578926564 26.0655851048
3 1.3118519283 35.6973068472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.576592021446828
@@ 4 2 -197.553537168574536
@@ 4 3 -197.199577896671087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1026 %
Double Excitation Contribution (+/-): 0.2166 % / 0.6808 %
||T1||/||T2|| : 10.5087
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 | | 0.697004 |
| 7 6 | 1 1 | 30 | | 0.697004 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022419 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9732 %
Double Excitation Contribution (+/-): 0.2282 % / 0.7986 %
||T1||/||T2|| : 9.8177
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 | | 0.699352 |
| 7 6 | 1 1 | 30 | | -0.699352 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026788 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7691 %
Double Excitation Contribution (+/-): 0.2814 % / 96.9496 %
||T1||/||T2|| : 0.1688
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 | | 0.117400 |
| 3 2 | 1 1 | 10 | | -0.117400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.393626 |
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.816913 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.231569 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.231569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.033281
Printed all double excitations greater than 0.197211
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= 1.311852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934772 25.436444
2 0.957833 26.063952
3 1.314841 35.778648
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= 1.314841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934779 25.436635
2 0.957840 26.064145
3 1.314665 35.773858
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= 1.314665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934779 25.436624
2 0.957839 26.064134
3 1.314675 35.774133
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.196754570231093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.2161 % / 0.6794 %
||T1||/||T2|| : 10.5197
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 | | 0.697014 |
| 7 6 | 1 1 | 30 | | 0.697014 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022380 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9755 %
Double Excitation Contribution (+/-): 0.2277 % / 0.7968 %
||T1||/||T2|| : 9.8288
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 | | 0.699359 |
| 7 6 | 1 1 | 30 | | -0.699359 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026746 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1992 %
Double Excitation Contribution (+/-): 0.2792 % / 96.5216 %
||T1||/||T2|| : 0.1818
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 | | 0.126260 |
| 3 2 | 1 1 | 10 | | -0.126260 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.345953 |
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.833822 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.239481 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.239481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.035772
Printed all double excitations greater than 0.196775
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934347 25.424866
2 0.957442 26.053319
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934346 25.424846
2 0.957441 26.053298
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.553988721854296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1173 %
Double Excitation Contribution (+/-): 0.2135 % / 0.6693 %
||T1||/||T2|| : 10.5966
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 | | 0.697059 |
| 7 6 | 1 1 | 30 | | 0.697059 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022057 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9911 %
Double Excitation Contribution (+/-): 0.2247 % / 0.7842 %
||T1||/||T2|| : 9.9053
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 | | 0.699415 |
| 7 6 | 1 1 | 30 | | -0.699415 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.026399 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.026399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020089
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934324 25.424262
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.577105346632607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1180 %
Double Excitation Contribution (+/-): 0.2133 % / 0.6687 %
||T1||/||T2|| : 10.6009
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 | | 0.697062 |
| 7 6 | 1 1 | 30 | | 0.697062 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022043 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018783
*******************************************************************************
--------------------------
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= 1.167181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7127105425 19.3938404018
2 0.7558362358 20.5673502130
3 1.1690609145 31.8117657098
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.798719282483404
@@ 5 2 -197.755593589127443
@@ 5 3 -197.342368910439149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7311 %
Double Excitation Contribution : 3.2689 %
||T1||/||T2|| : 5.4398
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 | | -0.694270 |
| 3 7 | 1 1 | 90 | | 0.694270 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038103 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051730 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055549 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051730 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038103 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.055549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution : 3.5583 %
||T1||/||T2|| : 5.2061
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 | | 0.692001 |
| 3 7 | 1 1 | 90 | | 0.692001 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.037982 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051765 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.054357 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051765 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037982 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4874 %
Double Excitation Contribution : 4.5126 %
||T1||/||T2|| : 4.6000
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 | | 0.961308 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.048224 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.064059 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.064059 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.053150 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.058072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
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= 1.169061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712714 19.393933
2 0.755840 20.567464
3 1.169065 31.811886
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.342364499834019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7311 %
Double Excitation Contribution : 3.2689 %
||T1||/||T2|| : 5.4398
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 | | -0.694270 |
| 3 7 | 1 1 | 90 | | 0.694270 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038103 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051730 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055549 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051730 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038103 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.055549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution : 3.5583 %
||T1||/||T2|| : 5.2061
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 | | 0.692001 |
| 3 7 | 1 1 | 90 | | 0.692001 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.037982 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051765 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.054357 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051765 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037982 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4874 %
Double Excitation Contribution : 4.5126 %
||T1||/||T2|| : 4.6000
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 | | 0.961308 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.048224 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.064059 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.064059 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.053150 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.058072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
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= 0.755840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712192 19.379723
2 0.755201 20.550061
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= 0.755201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712191 19.379699
2 0.755200 20.550031
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.756230046754268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7894 %
Double Excitation Contribution : 3.2106 %
||T1||/||T2|| : 5.4907
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 | | -0.694481 |
| 3 7 | 1 1 | 90 | | 0.694481 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037275 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051216 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.054807 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051216 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037275 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5107 %
Double Excitation Contribution : 3.4893 %
||T1||/||T2|| : 5.2592
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 | | 0.692251 |
| 3 7 | 1 1 | 90 | | 0.692251 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051190 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.053550 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051190 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.053550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037359
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712149 19.378560
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.799280831101157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7946 %
Double Excitation Contribution : 3.2054 %
||T1||/||T2|| : 5.4952
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 | | -0.694500 |
| 3 7 | 1 1 | 90 | | 0.694500 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.037213 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.051170 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.054749 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051170 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.037213 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.054749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035807
*******************************************************************************
--------------------------
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= 1.132631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6667256122 18.1425267954
2 0.6960816832 18.9413461226
3 1.1350383598 30.8859649016
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.844704212789537
@@ 5 2 -197.815348141777804
@@ 5 3 -197.376391465157866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1466 %
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
||T1||/||T2|| : 10.7787
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 | | 0.697605 |
| 3 7 | 1 1 | 90 | | 0.697605 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018676 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023878 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018676 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0354 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7245 %
||T1||/||T2|| : 10.1329
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 | | 0.701613 |
| 3 7 | 1 1 | 90 | | -0.701613 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020445 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024442 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020445 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6943 %
Double Excitation Contribution (+/-): 0.3997 % / 0.9061 %
||T1||/||T2|| : 8.6940
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 | | 0.963164 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.027904 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.032068 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.027904 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.032068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022854
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= 1.135038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666732 18.142707
2 0.696088 18.941527
3 1.135047 30.886192
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.376383117730057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1466 %
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
||T1||/||T2|| : 10.7787
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 | | 0.697605 |
| 3 7 | 1 1 | 90 | | 0.697605 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.018676 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023878 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018676 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0354 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7245 %
||T1||/||T2|| : 10.1329
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 | | 0.701613 |
| 3 7 | 1 1 | 90 | | -0.701613 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020445 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024442 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020445 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6943 %
Double Excitation Contribution (+/-): 0.3997 % / 0.9061 %
||T1||/||T2|| : 8.6940
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 | | 0.963164 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.027904 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.032068 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.027904 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.032068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022854
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= 0.696088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666079 18.124931
2 0.695490 18.925255
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= 0.695490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666078 18.124897
2 0.695489 18.925220
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.815940773039330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1634 %
Double Excitation Contribution (+/-): 0.2646 % / 0.5721 %
||T1||/||T2|| : 10.8869
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 | | 0.697663 |
| 3 7 | 1 1 | 90 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023457 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.2354 % / 0.7103 %
||T1||/||T2|| : 10.2344
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 | | 0.701681 |
| 3 7 | 1 1 | 90 | | -0.701681 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020082 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.024000 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020082 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666044 18.123990
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.845385434316171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.2643 % / 0.5714 %
||T1||/||T2|| : 10.8931
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 | | 0.697667 |
| 3 7 | 1 1 | 90 | | 0.697667 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.023435 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
*******************************************************************************
--------------------------
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= 1.281133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6417347208 17.4624900489
2 0.7958669571 21.6566415510
3 1.2748901376 34.6915253589
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.869695104144824
@@ 6 2 -197.715562867809894
@@ 6 3 -197.236539687388017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution : 3.4984 %
||T1||/||T2|| : 5.2521
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 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041761 |
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038003 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044535 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038309 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.076254 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.056875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0898 %
Double Excitation Contribution : 3.9102 %
||T1||/||T2|| : 4.9572
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 | | 0.967309 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040981 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.084218 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042484 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.065554 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3637 %
Double Excitation Contribution : 12.6363 %
||T1||/||T2|| : 2.6294
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 | | 0.924122 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.145371 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.220199 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.087940 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.071244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186937
Printed all double excitations greater than 0.071095
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= 1.274890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641721 17.462126
2 0.795853 21.656273
3 1.274916 34.692219
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.236514210745156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution : 3.4984 %
||T1||/||T2|| : 5.2521
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 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041761 |
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038003 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044535 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038309 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.076253 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.056875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0899 %
Double Excitation Contribution : 3.9101 %
||T1||/||T2|| : 4.9573
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 | | 0.967309 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040981 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.084219 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042484 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.065554 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3913 %
Double Excitation Contribution : 12.6087 %
||T1||/||T2|| : 2.6327
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 | | 0.924273 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.145052 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.219831 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.087910 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.071214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186967
Printed all double excitations greater than 0.071018
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= 0.795853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641031 17.443329
2 0.795167 21.637601
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= 0.795167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641029 17.443300
2 0.795166 21.637570
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.716263716384475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3168
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 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041221 |
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037375 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043930 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037651 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.074673 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1952 %
Double Excitation Contribution : 3.8048 %
||T1||/||T2|| : 5.0282
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 | | 0.967792 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040405 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.082517 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.041847 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.063889 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640856 17.438588
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640856 17.438581
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.870573737800953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6049 %
Double Excitation Contribution : 3.3951 %
||T1||/||T2|| : 5.3343
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 | | 0.972370 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041075 |
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037207 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043766 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037473 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.074258 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.055002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036851
*******************************************************************************
--------------------------
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= 1.264296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233107281 16.9611477050
2 0.7865343573 21.4026885906
3 1.2588496883 34.2550425305
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.888119096840541
@@ 6 2 -197.724895467667238
@@ 6 3 -197.252580136673885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2794 % / 0.7583 %
||T1||/||T2|| : 9.7659
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 | | 0.988275 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023831 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.034129 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022367 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.029200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.2898 % / 0.8710 %
||T1||/||T2|| : 9.2272
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 | | 0.985790 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021640 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038370 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.026741 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033633 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0753 %
Double Excitation Contribution (+/-): 0.7437 % / 3.1811 %
||T1||/||T2|| : 4.9477
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 | | 0.960700 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.077343 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.107834 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.045408 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.050014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039622
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= 1.258850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623293 16.960669
2 0.786515 21.402172
3 1.258865 34.255464
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.252564631924599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2794 % / 0.7583 %
||T1||/||T2|| : 9.7660
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 | | 0.988275 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023831 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.034129 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022367 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.029200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.2898 % / 0.8710 %
||T1||/||T2|| : 9.2273
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 | | 0.985790 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021640 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038371 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.026741 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033633 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0826 %
Double Excitation Contribution (+/-): 0.7423 % / 3.1751 %
||T1||/||T2|| : 4.9525
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 | | 0.960733 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.077219 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.107679 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.045389 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.049892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039585
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= 0.786515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622560 16.940715
2 0.785768 21.381842
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= 0.785768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622558 16.940665
2 0.785766 21.381787
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.725663576269341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9868 %
Double Excitation Contribution (+/-): 0.2729 % / 0.7403 %
||T1||/||T2|| : 9.8844
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 | | 0.988385 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023470 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.033394 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021704 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2817 % / 0.8472 %
||T1||/||T2|| : 9.3588
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 | | 0.985926 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021310 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.037540 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025969 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.032830 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.022423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622358 16.935234
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622358 16.935221
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.889071870878212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2710 % / 0.7352 %
||T1||/||T2|| : 9.9188
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 | | 0.988418 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023366 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.033190 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021524 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
*******************************************************************************
--------------------------
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= 1.281133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6417347208 17.4624900489
2 0.7958669571 21.6566415510
3 1.2748901376 34.6915253589
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.869695104144824
@@ 7 2 -197.715562867809865
@@ 7 3 -197.236539687388017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution : 3.4984 %
||T1||/||T2|| : 5.2521
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 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041761 |
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038003 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.056875 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.076254 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038309 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0898 %
Double Excitation Contribution : 3.9102 %
||T1||/||T2|| : 4.9572
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 | | 0.967309 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040981 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.065554 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.084218 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042484 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3637 %
Double Excitation Contribution : 12.6363 %
||T1||/||T2|| : 2.6294
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 | | 0.924122 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.145371 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.220199 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.071244 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.087940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186937
Printed all double excitations greater than 0.071095
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= 1.274890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641721 17.462126
2 0.795853 21.656273
3 1.274916 34.692219
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.236514210745185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5016 %
Double Excitation Contribution : 3.4984 %
||T1||/||T2|| : 5.2521
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 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041761 |
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038003 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.056875 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.076253 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038309 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0899 %
Double Excitation Contribution : 3.9101 %
||T1||/||T2|| : 4.9573
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 | | 0.967309 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040981 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.065554 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.084219 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042484 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3913 %
Double Excitation Contribution : 12.6087 %
||T1||/||T2|| : 2.6327
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 | | 0.924273 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.145052 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.219831 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.071214 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.087910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186967
Printed all double excitations greater than 0.071018
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= 0.795853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641031 17.443329
2 0.795167 21.637601
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= 0.795167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641029 17.443300
2 0.795166 21.637570
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.716263716384447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3168
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 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041221 |
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037375 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055388 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.074673 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037651 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1952 %
Double Excitation Contribution : 3.8048 %
||T1||/||T2|| : 5.0282
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 | | 0.967792 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040405 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.063889 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.082517 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.041847 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640856 17.438588
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640856 17.438581
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.870573737800925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6049 %
Double Excitation Contribution : 3.3951 %
||T1||/||T2|| : 5.3343
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 | | 0.972370 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041075 |
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037207 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.055002 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.074258 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037473 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036851
*******************************************************************************
--------------------------
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= 1.264296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233107281 16.9611477050
2 0.7865343573 21.4026885906
3 1.2588496883 34.2550425305
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.888119096840512
@@ 7 2 -197.724895467667238
@@ 7 3 -197.252580136673885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2794 % / 0.7583 %
||T1||/||T2|| : 9.7659
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 | | 0.988275 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022367 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.029200 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.034129 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.2898 % / 0.8710 %
||T1||/||T2|| : 9.2272
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 | | 0.985790 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.026741 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021640 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033633 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038370 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0753 %
Double Excitation Contribution (+/-): 0.7437 % / 3.1811 %
||T1||/||T2|| : 4.9477
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 | | 0.960700 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.050014 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.077343 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.107834 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039622
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= 1.258850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623293 16.960669
2 0.786515 21.402172
3 1.258865 34.255464
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.252564631924599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2794 % / 0.7583 %
||T1||/||T2|| : 9.7660
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 | | 0.988275 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022367 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.029200 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.034129 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8391 %
Double Excitation Contribution (+/-): 0.2898 % / 0.8710 %
||T1||/||T2|| : 9.2273
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 | | 0.985790 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.026741 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021640 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033633 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038371 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0826 %
Double Excitation Contribution (+/-): 0.7423 % / 3.1751 %
||T1||/||T2|| : 4.9525
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 | | 0.960733 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.049892 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.077219 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.107679 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.045389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039585
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= 0.786515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622560 16.940715
2 0.785768 21.381842
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= 0.785768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622558 16.940665
2 0.785766 21.381787
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.725663576269341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9868 %
Double Excitation Contribution (+/-): 0.2729 % / 0.7403 %
||T1||/||T2|| : 9.8844
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 | | 0.988385 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021704 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028493 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.033394 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2817 % / 0.8472 %
||T1||/||T2|| : 9.3588
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 | | 0.985926 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025969 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021310 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.032830 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.037540 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.022423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622358 16.935234
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622358 16.935221
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.889071870878212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2710 % / 0.7352 %
||T1||/||T2|| : 9.9188
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 | | 0.988418 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021524 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028297 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.033190 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
*******************************************************************************
--------------------------
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= 1.580600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7134380892 19.4136379555
2 0.7169028310 19.5079183747
3 1.3252148441 36.0609302834
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.797991735750401
@@ 8 2 -197.794526993991440
@@ 8 3 -197.186214980865543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6555 %
Double Excitation Contribution : 3.3445 %
||T1||/||T2|| : 5.3759
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 | | 0.693996 |
| 3 6 | 1 1 | 30 | | 0.693996 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043967 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.051749 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043967 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7952 %
Double Excitation Contribution : 3.2048 %
||T1||/||T2|| : 5.4958
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 | | 0.694347 |
| 3 6 | 1 1 | 30 | | -0.694346 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042189 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.051451 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042189 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
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 | | 0.005814 |
| 2 7 | 2 1 | 38 | | 0.006722 |
| 2 7 | 3 1 | 39 | | -0.003581 |
| 3 6 | 1 1 | 30 | | 0.005815 |
| 3 6 | 2 1 | 31 | | 0.006723 |
| 3 6 | 3 1 | 32 | | -0.003581 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.668170 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.668108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.002746
Printed all double excitations greater than 0.199981
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= 1.325215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712958 19.400586
2 0.716406 19.494394
3 1.343316 36.553483
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= 1.343316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712988 19.401381
2 0.716436 19.495220
3 1.342134 36.521325
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= 1.342134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712985 19.401315
2 0.716434 19.495151
3 1.342212 36.523437
Converged root to diff. -0.000078 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.169218157879556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7015 %
Double Excitation Contribution : 3.2985 %
||T1||/||T2|| : 5.4145
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 | | 0.694162 |
| 3 6 | 1 1 | 30 | | 0.694162 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043336 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.051108 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043336 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.051108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8398 %
Double Excitation Contribution : 3.1602 %
||T1||/||T2|| : 5.5356
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 | | 0.694507 |
| 3 6 | 1 1 | 30 | | -0.694507 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.041565 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.050804 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.041565 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.050804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0197 %
Double Excitation Contribution : 99.9803 %
||T1||/||T2|| : 0.0140
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 | | 0.005939 |
| 2 7 | 2 1 | 38 | | 0.006868 |
| 2 7 | 3 1 | 39 | | -0.003628 |
| 3 6 | 1 1 | 30 | | 0.005940 |
| 3 6 | 2 1 | 31 | | 0.006869 |
| 3 6 | 3 1 | 32 | | -0.003629 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.667027 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.666955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.002806
Printed all double excitations greater than 0.199980
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= 0.716434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712151 19.378614
2 0.715567 19.471572
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= 0.715567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712150 19.378582
2 0.715566 19.471538
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.795863949805153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution : 3.2056 %
||T1||/||T2|| : 5.4951
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 | | 0.694499 |
| 3 6 | 1 1 | 30 | | 0.694499 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.042105 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049838 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042105 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9296 %
Double Excitation Contribution : 3.0704 %
||T1||/||T2|| : 5.6186
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 | | -0.694832 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040342 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049529 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040342 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712145 19.378456
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.799284665712207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution : 3.2056 %
||T1||/||T2|| : 5.4951
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 | | 0.694499 |
| 3 6 | 1 1 | 30 | | 0.694499 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.042105 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.049838 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042105 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.049838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
*******************************************************************************
--------------------------
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= 1.573643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6969242149 18.9642725781
2 0.7188991795 19.5622417806
3 1.2711089971 34.5886352932
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.814505610014180
@@ 8 2 -197.792530645497465
@@ 8 3 -197.240320827845323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0104 %
Double Excitation Contribution (+/-): 0.2464 % / 0.7432 %
||T1||/||T2|| : 10.0025
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 | | 0.701521 |
| 3 6 | 1 1 | 30 | | 0.701524 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021311 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024648 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021311 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9234 %
Double Excitation Contribution (+/-): 0.2716 % / 0.8050 %
||T1||/||T2|| : 9.5857
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 | | 0.701956 |
| 3 6 | 1 1 | 30 | | -0.701955 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022183 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024910 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022184 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution (+/-): 10.9579 % / 89.0111 %
||T1||/||T2|| : 0.0176
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 | | -0.006691 |
| 2 7 | 2 1 | 38 | | -0.008772 |
| 2 7 | 3 1 | 39 | | 0.005502 |
| 3 6 | 1 1 | 30 | | 0.006690 |
| 3 6 | 2 1 | 31 | | 0.008770 |
| 3 6 | 3 1 | 32 | | -0.005502 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.312518 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.629995 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.629995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.003519
Printed all double excitations greater than 0.199969
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= 1.271109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696314 18.947654
2 0.718315 19.546342
3 1.293340 35.193567
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= 1.293340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696352 18.948708
2 0.718352 19.547346
3 1.291858 35.153251
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= 1.291858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696348 18.948585
2 0.718347 19.547221
3 1.291958 35.155955
Converged root to diff. -0.000099 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.219472226902042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0272 %
Double Excitation Contribution (+/-): 0.2422 % / 0.7306 %
||T1||/||T2|| : 10.0895
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 | | 0.701582 |
| 3 6 | 1 1 | 30 | | 0.701582 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020952 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024278 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020952 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9422 %
Double Excitation Contribution (+/-): 0.2666 % / 0.7911 %
||T1||/||T2|| : 9.6716
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 | | 0.702023 |
| 3 6 | 1 1 | 30 | | -0.702023 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021808 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024525 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021808 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.024525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0335 %
Double Excitation Contribution (+/-): 10.3602 % / 89.6064 %
||T1||/||T2|| : 0.0183
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 | | -0.007127 |
| 2 7 | 2 1 | 38 | | -0.009030 |
| 2 7 | 3 1 | 39 | | 0.005623 |
| 3 6 | 1 1 | 30 | | 0.007127 |
| 3 6 | 2 1 | 31 | | 0.009030 |
| 3 6 | 3 1 | 32 | | -0.005623 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.302177 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.630761 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.630761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.003658
Printed all double excitations greater than 0.199967
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= 0.718347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695516 18.925942
2 0.717557 19.525707
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= 0.717557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695514 18.925896
2 0.717555 19.525660
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.793875013284236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0534 %
Double Excitation Contribution (+/-): 0.2356 % / 0.7110 %
||T1||/||T2|| : 10.2297
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 | | 0.701678 |
| 3 6 | 1 1 | 30 | | 0.701678 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020406 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023713 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020406 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.2589 % / 0.7695 %
||T1||/||T2|| : 9.8100
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 | | 0.702130 |
| 3 6 | 1 1 | 30 | | -0.702130 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021234 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023936 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021234 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695492 18.925294
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.815938037979663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.2354 % / 0.7104 %
||T1||/||T2|| : 10.2343
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 | | 0.701681 |
| 3 6 | 1 1 | 30 | | 0.701681 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020391 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023697 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.020391 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.9837607432
Total MP2 energy: -198.4951156457
Total CC2 energy: -198.4970021359
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9590069 | 26.09590 | 210477.681 | 97.92 |
| ^1Ag | 2 | 1.0607847 | 28.86542 | 232815.326 | 97.21 |
| ^1Ag | 3 | 1.2538946 | 34.12021 | 275198.061 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8949049 | 24.35160 | 196408.927 | 99.38 |
| ^3Ag | 2 | 0.9316053 | 25.35027 | 204463.730 | 99.25 |
| ^3Ag | 3 | 1.1827682 | 32.18476 | 259587.621 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6054385 | 16.47482 | 132878.383 | 96.92 |
| ^1B3u | 2 | 1.1538748 | 31.39853 | 253246.239 | 98.00 |
| ^1B3u | 3 | 1.2881744 | 35.05301 | 282721.589 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5809874 | 15.80947 | 127511.990 | 98.97 |
| ^3B3u | 2 | 1.0945547 | 29.78435 | 240226.989 | 99.38 |
| ^3B3u | 3 | 1.2571244 | 34.20810 | 275906.913 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6054385 | 16.47482 | 132878.383 | 96.92 |
| ^1B2u | 2 | 1.1538748 | 31.39853 | 253246.239 | 98.00 |
| ^1B2u | 3 | 1.2881744 | 35.05301 | 282721.589 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5809874 | 15.80947 | 127511.990 | 98.97 |
| ^3B2u | 2 | 1.0945547 | 29.78435 | 240226.989 | 99.38 |
| ^3B2u | 3 | 1.2571244 | 34.20810 | 275906.913 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9545444 | 25.97447 | 209498.272 | 97.67 |
| ^1B1g | 2 | 0.9590069 | 26.09590 | 210477.674 | 97.51 |
| ^1B1g | 3 | 1.3736913 | 37.38004 | 301490.398 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9316057 | 25.35028 | 204463.808 | 99.25 |
| ^3B1g | 2 | 0.9554746 | 25.99979 | 209702.425 | 99.17 |
| ^3B1g | 3 | 1.3600655 | 37.00927 | 298499.882 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7093318 | 19.30190 | 155680.330 | 97.55 |
| ^1B1u | 2 | 0.7502273 | 20.41472 | 164655.865 | 97.26 |
| ^1B1u | 3 | 1.1603971 | 31.57601 | 254677.734 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6628664 | 18.03751 | 145482.350 | 99.29 |
| ^3B1u | 2 | 0.6919324 | 18.82844 | 151861.597 | 99.20 |
| ^3B1u | 3 | 1.1282436 | 30.70107 | 247620.837 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6377985 | 17.35538 | 139980.592 | 97.41 |
| ^1B2g | 2 | 0.7913263 | 21.53309 | 173676.056 | 97.12 |
| ^1B2g | 3 | 1.2743219 | 34.67606 | 279681.333 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6186049 | 16.83310 | 135768.080 | 99.15 |
| ^3B2g | 2 | 0.7814712 | 21.26491 | 171513.092 | 99.07 |
| ^3B2g | 3 | 1.2581363 | 34.23563 | 276128.994 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6377985 | 17.35538 | 139980.592 | 97.41 |
| ^1B3g | 2 | 0.7913263 | 21.53309 | 173676.056 | 97.12 |
| ^1B3g | 3 | 1.2743219 | 34.67606 | 279681.333 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6186049 | 16.83310 | 135768.080 | 99.15 |
| ^3B3g | 2 | 0.7814712 | 21.26491 | 171513.092 | 99.07 |
| ^3B3g | 3 | 1.2581363 | 34.23563 | 276128.994 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7093317 | 19.30190 | 155680.303 | 97.55 |
| ^1Au | 2 | 0.7124844 | 19.38769 | 156372.251 | 97.62 |
| ^1Au | 3 | 1.6238139 | 44.18622 | 356385.944 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6919327 | 18.82845 | 151861.670 | 99.20 |
| ^3Au | 2 | 0.7143122 | 19.43742 | 156773.407 | 99.14 |
| ^3Au | 3 | 1.6099300 | 43.80842 | 353338.787 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5379952495
2 ^1Ag -197.4362174499
3 ^1Ag -197.2431074953
1 ^3Ag -197.6020972104
2 ^3Ag -197.5653968282
3 ^3Ag -197.3142338978
1 ^1B3u -197.8915636710
2 ^1B3u -197.3431273605
3 ^1B3u -197.2088277832
1 ^3B3u -197.9160147538
2 ^3B3u -197.4024474264
3 ^3B3u -197.2398777312
1 ^1B2u -197.8915636710
2 ^1B2u -197.3431273605
3 ^1B2u -197.2088277832
1 ^3B2u -197.9160147538
2 ^3B2u -197.4024474264
3 ^3B2u -197.2398777312
1 ^1B1g -197.5424577666
2 ^1B1g -197.5379952803
3 ^1B1g -197.1233107944
1 ^3B1g -197.5653964726
2 ^3B1g -197.5415275768
3 ^3B1g -197.1369365896
1 ^1B1u -197.7876703515
2 ^1B1u -197.7467748051
3 ^1B1u -197.3366049880
1 ^3B1u -197.8341357707
2 ^3B1u -197.8050697808
3 ^3B1u -197.3687585782
1 ^1B2g -197.8592036240
2 ^1B2g -197.7056757916
3 ^1B2g -197.2226802052
1 ^3B2g -197.8783972414
2 ^3B2g -197.7155309819
3 ^3B2g -197.2388658559
1 ^1B3g -197.8592036240
2 ^1B3g -197.7056757916
3 ^1B3g -197.2226802052
1 ^3B3g -197.8783972414
2 ^3B3g -197.7155309819
3 ^3B3g -197.2388658559
1 ^1Au -197.7876704773
2 ^1Au -197.7845177284
3 ^1Au -196.8731882801
1 ^3Au -197.8050694471
2 ^3Au -197.7826899293
3 ^3Au -196.8870721512
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4970021359
Total CCSD energy: -198.5014820396
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9588773 | 26.09238 | 210449.238 | 97.66 |
| ^1Ag | 2 | 1.0673316 | 29.04357 | 234252.198 | 97.15 |
| ^1Ag | 3 | 1.2562083 | 34.18317 | 275705.847 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8947040 | 24.34613 | 196364.834 | 99.40 |
| ^3Ag | 2 | 0.9321134 | 25.36410 | 204575.236 | 99.25 |
| ^3Ag | 3 | 1.1831239 | 32.19444 | 259665.688 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6118472 | 16.64921 | 134284.932 | 96.93 |
| ^1B3u | 2 | 1.1523748 | 31.35771 | 252917.026 | 97.56 |
| ^1B3u | 3 | 1.2871214 | 35.02435 | 282490.489 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5867902 | 15.96737 | 128785.569 | 99.07 |
| ^3B3u | 2 | 1.0914789 | 29.70065 | 239551.926 | 99.28 |
| ^3B3u | 3 | 1.2557917 | 34.17183 | 275614.417 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6118472 | 16.64921 | 134284.932 | 96.93 |
| ^1B2u | 2 | 1.1523748 | 31.35771 | 252917.026 | 97.56 |
| ^1B2u | 3 | 1.2871214 | 35.02435 | 282490.489 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5867902 | 15.96737 | 128785.569 | 99.07 |
| ^3B2u | 2 | 1.0914789 | 29.70065 | 239551.926 | 99.28 |
| ^3B2u | 3 | 1.2557917 | 34.17183 | 275614.417 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9550441 | 25.98807 | 209607.948 | 97.43 |
| ^1B1g | 2 | 0.9588772 | 26.09237 | 210449.210 | 97.16 |
| ^1B1g | 3 | 1.3725134 | 37.34799 | 301231.872 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9321133 | 25.36409 | 204575.223 | 99.25 |
| ^3B1g | 2 | 0.9554052 | 25.99790 | 209687.194 | 99.15 |
| ^3B1g | 3 | 1.3615803 | 37.05049 | 298832.337 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7103356 | 19.32922 | 155900.646 | 97.29 |
| ^1B1u | 2 | 0.7536538 | 20.50796 | 165407.884 | 97.09 |
| ^1B1u | 3 | 1.1671811 | 31.76061 | 256166.633 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6632806 | 18.04878 | 145573.254 | 99.30 |
| ^3B1u | 2 | 0.6932421 | 18.86408 | 152149.046 | 99.21 |
| ^3B1u | 3 | 1.1326310 | 30.82046 | 248583.762 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6393964 | 17.39886 | 140331.297 | 97.16 |
| ^1B2g | 2 | 0.7933966 | 21.58942 | 174130.431 | 96.90 |
| ^1B2g | 3 | 1.2811329 | 34.86140 | 281176.166 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6203845 | 16.88152 | 136158.652 | 99.16 |
| ^3B2g | 2 | 0.7833301 | 21.31550 | 171921.074 | 99.08 |
| ^3B2g | 3 | 1.2642961 | 34.40325 | 277480.927 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6393964 | 17.39886 | 140331.297 | 97.16 |
| ^1B3g | 2 | 0.7933966 | 21.58942 | 174130.431 | 96.90 |
| ^1B3g | 3 | 1.2811329 | 34.86140 | 281176.166 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6203845 | 16.88152 | 136158.652 | 99.16 |
| ^3B3g | 2 | 0.7833301 | 21.31550 | 171921.074 | 99.08 |
| ^3B3g | 3 | 1.2642961 | 34.40325 | 277480.927 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7103355 | 19.32921 | 155900.629 | 97.29 |
| ^1Au | 2 | 0.7136365 | 19.41904 | 156625.106 | 97.41 |
| ^1Au | 3 | 1.5805998 | 43.01031 | 346901.550 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6932424 | 18.86408 | 152149.116 | 99.21 |
| ^3Au | 2 | 0.7154699 | 19.46893 | 157027.487 | 99.14 |
| ^3Au | 3 | 1.5736433 | 42.82101 | 345374.786 | 0.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5426047502
2 ^1Ag -197.4341504819
3 ^1Ag -197.2452737582
1 ^3Ag -197.6067780148
2 ^3Ag -197.5693686700
3 ^3Ag -197.3183581023
1 ^1B3u -197.8896348645
2 ^1B3u -197.3491072686
3 ^1B3u -197.2143606525
1 ^3B3u -197.9146918083
2 ^3B3u -197.4100031439
3 ^3B3u -197.2456903420
1 ^1B2u -197.8896348645
2 ^1B2u -197.3491072686
3 ^1B2u -197.2143606525
1 ^3B2u -197.9146918083
2 ^3B2u -197.4100031439
3 ^3B2u -197.2456903420
1 ^1B1g -197.5464379462
2 ^1B1g -197.5426048771
3 ^1B1g -197.1289686314
1 ^3B1g -197.5693687292
2 ^3B1g -197.5460768761
3 ^3B1g -197.1399017170
1 ^1B1u -197.7911464238
2 ^1B1u -197.7478282605
3 ^1B1u -197.3343009689
1 ^3B1u -197.8382014850
2 ^3B1u -197.8082399698
3 ^3B1u -197.3688510691
1 ^1B2g -197.8620855979
2 ^1B2g -197.7080854118
3 ^1B2g -197.2203491512
1 ^3B2g -197.8810975695
2 ^3B2g -197.7181519839
3 ^3B2g -197.2371859004
1 ^1B3g -197.8620855979
2 ^1B3g -197.7080854118
3 ^1B3g -197.2203491512
1 ^3B3g -197.8810975695
2 ^3B3g -197.7181519839
3 ^3B3g -197.2371859004
1 ^1Au -197.7911464993
2 ^1Au -197.7878455412
3 ^1Au -196.9208822648
1 ^3Au -197.8082396531
2 ^3Au -197.7860121604
3 ^3Au -196.9278387114
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.5014820396
Total CC3 energy: -198.5114298250
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9604642 | 26.13556 | 210797.524 | 97.26 |
| ^1Ag | 2 | 1.0679874 | 29.06142 | 234396.144 | 96.45 |
| ^1Ag | 3 | 1.2560862 | 34.17984 | 275679.047 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8976311 | 24.42579 | 197007.256 | 99.29 |
| ^3Ag | 2 | 0.9343224 | 25.42421 | 205060.072 | 99.12 |
| ^3Ag | 3 | 1.1846116 | 32.23492 | 259992.201 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6140264 | 16.70851 | 134763.227 | 96.21 |
| ^1B3u | 2 | 1.1519443 | 31.34600 | 252822.539 | 97.08 |
| ^1B3u | 3 | 1.2878789 | 35.04497 | 282656.744 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5894933 | 16.04093 | 129378.813 | 98.84 |
| ^3B3u | 2 | 1.0911780 | 29.69246 | 239485.889 | 99.15 |
| ^3B3u | 3 | 1.2551897 | 34.15545 | 275482.294 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6140264 | 16.70851 | 134763.227 | 96.21 |
| ^1B2u | 2 | 1.1519443 | 31.34600 | 252822.539 | 97.08 |
| ^1B2u | 3 | 1.2878789 | 35.04497 | 282656.744 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5894933 | 16.04093 | 129378.813 | 98.84 |
| ^3B2u | 2 | 1.0911780 | 29.69246 | 239485.889 | 99.15 |
| ^3B2u | 3 | 1.2551897 | 34.15545 | 275482.294 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9569392 | 26.03964 | 210023.886 | 96.96 |
| ^1B1g | 2 | 0.9604653 | 26.13559 | 210797.775 | 96.64 |
| ^1B1g | 3 | 1.3516664 | 36.78071 | 296656.488 | 33.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9343245 | 25.42426 | 205060.519 | 99.12 |
| ^3B1g | 2 | 0.9574411 | 26.05330 | 210134.031 | 98.99 |
| ^3B1g | 3 | 1.3146753 | 35.77413 | 288537.864 | 3.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7121490 | 19.37856 | 156298.636 | 96.79 |
| ^1B1u | 2 | 0.7551998 | 20.55003 | 165747.191 | 96.51 |
| ^1B1u | 3 | 1.1690653 | 31.81189 | 256580.179 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6660444 | 18.12399 | 146179.846 | 99.16 |
| ^3B1u | 2 | 0.6954891 | 18.92522 | 152642.202 | 99.05 |
| ^3B1u | 3 | 1.1350467 | 30.88619 | 249113.955 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6408561 | 17.43858 | 140651.652 | 96.60 |
| ^1B2g | 2 | 0.7951661 | 21.63757 | 174518.787 | 96.20 |
| ^1B2g | 3 | 1.2749156 | 34.69222 | 279811.632 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6223580 | 16.93522 | 136591.781 | 98.99 |
| ^3B2g | 2 | 0.7857662 | 21.38179 | 172455.756 | 98.87 |
| ^3B2g | 3 | 1.2588652 | 34.25546 | 276288.972 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6408561 | 17.43858 | 140651.652 | 96.60 |
| ^1B3g | 2 | 0.7951661 | 21.63757 | 174518.787 | 96.20 |
| ^1B3g | 3 | 1.2749156 | 34.69222 | 279811.632 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6223580 | 16.93522 | 136591.781 | 98.99 |
| ^3B3g | 2 | 0.7857662 | 21.38179 | 172455.756 | 98.87 |
| ^3B3g | 3 | 1.2588652 | 34.25546 | 276288.972 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7121452 | 19.37846 | 156297.795 | 96.79 |
| ^1Au | 2 | 0.7155659 | 19.47154 | 157048.555 | 96.93 |
| ^1Au | 3 | 1.3422117 | 36.52344 | 294581.408 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6954918 | 18.92529 | 152642.802 | 99.05 |
| ^3Au | 2 | 0.7175548 | 19.52566 | 157485.076 | 98.97 |
| ^3Au | 3 | 1.2919576 | 35.15595 | 283551.915 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5509656265
2 ^1Ag -197.4434424026
3 ^1Ag -197.2553436512
1 ^3Ag -197.6137987107
2 ^3Ag -197.5771073817
3 ^3Ag -197.3268181811
1 ^1B3u -197.8974033752
2 ^1B3u -197.3594855669
3 ^1B3u -197.2235509265
1 ^3B3u -197.9219365743
2 ^3B3u -197.4202518168
3 ^3B3u -197.2562401245
1 ^1B2u -197.8974033752
2 ^1B2u -197.3594855669
3 ^1B2u -197.2235509265
1 ^3B2u -197.9219365743
2 ^3B2u -197.4202518168
3 ^3B2u -197.2562401245
1 ^1B1g -197.5544905813
2 ^1B1g -197.5509644843
3 ^1B1g -197.1597633988
1 ^3B1g -197.5771053466
2 ^3B1g -197.5539887219
3 ^3B1g -197.1967545702
1 ^1B1u -197.7992808311
2 ^1B1u -197.7562300468
3 ^1B1u -197.3423644998
1 ^3B1u -197.8453854343
2 ^3B1u -197.8159407730
3 ^3B1u -197.3763831177
1 ^1B2g -197.8705737378
2 ^1B2g -197.7162637164
3 ^1B2g -197.2365142107
1 ^3B2g -197.8890718709
2 ^3B2g -197.7256635763
3 ^3B2g -197.2525646319
1 ^1B3g -197.8705737378
2 ^1B3g -197.7162637164
3 ^1B3g -197.2365142107
1 ^3B3g -197.8890718709
2 ^3B3g -197.7256635763
3 ^3B3g -197.2525646319
1 ^1Au -197.7992846657
2 ^1Au -197.7958639498
3 ^1Au -197.1692181579
1 ^3Au -197.8159380380
2 ^3Au -197.7938750133
3 ^3Au -197.2194722269
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 20339.878 3961.003
Date and time (Linux) : Wed Oct 9 11:13:29 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 39 minutes 0 seconds
Total wall time used in DALTON: 1 hour 6 minutes 1 second
Date and time (Linux) : Wed Oct 9 11:13:29 2019
Host name : nazare073.cluster
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